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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Electromagnetics Simulations with Vector-valued Finite Elements in MOOSE

Vector-valued finite elements have become an essential part of modern electromagnetic (EM) numerical simulation. This talk will describe the development and initial validation of a MOOSE-based EM solver application, ELK (Electromagnetics Library for Kinetics and fluids), that utilizes the recently added vector-valued finite element system. The primary motivation for the development of ELK was to study EM wave propagation in radio-frequency (rf) driven systems, such as those encountered in the study of antenna structures, waveguides, and plasma physics. In simulating these scenarios with traditional scalar-valued finite elements, boundary conditions on tangential field components can sometimes be difficult to define, and field discontinuities encountered with certain geometric or structural features (e.g., abrupt corners and inhomogeneous materials) can often lead to non-physical results. Vector-valued elements can largely mitigate and even eliminate these difficulties. ELK verification and validation efforts thus far have focused on standard wave propagation benchmarks for antennas and waveguides, and the impact of vector-valued elements on the implementation and results of these simulations will be described. Progress using ELK for plasma physics simulation, where inhomogeneous simulation domains are commonplace, will also be discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Additive Manufacturing of Research Reactor Control Elements and Subsequent Neutron Irradiation

Additive manufacturing techniques have made major strides in recent years and are now capable of creating complex components in near-final form. The nuclear industry has many applications with complicated and even unique components that are time consuming, expensive, and more difficult to make using traditional fabrication routes. Modern fabrication techniques possess the potential to reduce fabrication lead-time and costs while increasing quality and efficiency. However, these methods have not been adopted due to the need for strict validation for nuclear applications. Unlike structural components that largely consist of a uniform material, for nuclear reactor core components incorporation of fissile or neutron poison materials inside a cladding becomes necessary. This in turn requires a more complex and flexible manufacturing method to produce these hybrid components. In this study, demonstration of ultrasonic additive manufacturing (UAM) process to produce components resembling research reactor control elements was carried out]. Specifically, the control elements for ORNL's High Flux Isotope Reactor (HFIR) were targeted. These control elements (consisting of an inner cylinder and four outer plates) are placed on the periphery of the circular HFIR core. The control elements consist of Al6061-T6 alloy with a 13-cm-long grey and a 56-cm-long black region, corresponding to 40 wt% of Ta and 30 wt% Eu{sub 2}O{sub 3} (europia) are incorporated along their length. In this study various fabrication parameters for production of aluminum blocks with and without embedded Eu{sub 2}O{sub 3} and Ta bearing compacts were explored. Select optimized specimens we then irradiated inside HFIR for one reactor cycle. The UAM process exploits ultrasonic energy to facilitate solid-state welding of metal foils in contact under pressure. This additive process is carried out in successive layers to build up the material and when coupled with CNC milling, it yields complex 3D components. The milling and subsequent additive steps may be used to embed foreign material into the material undergoing buildup. In this manner fissile or neutron poison elements may be incorporated into the complex structure, though in an inhomogeneous fashion. Multiple Al-6061 blocks were produced by UAM using 25 mm wide by 0.15 mm thick Al-6061-H18 tapes. The mechanical properties of these blocks in the as-fabricated condition was characterized in detail and it was shown that a great degree of anisotropy in the mechanical behavior exists between the direction in the tape plane and the direction perpendicular to the tapes (buildup direction) The latter exhibited reduced modulus and significantly smaller strength. Post production heat treatment appeared to greatly enhance the strength in the buildup direction. Multiple tensile specimens machined per SS-J3 geometry were prepared for irradiation testing. The tensile specimen matrix was set up to enable post irradiation examination of mechanical properties in various directions as well as after heat treatment. A small block with embedded Ta- and Eu{sub 2}O{sub 3}-bearing compacts, three of each kind, was also produced, as demonstrated previously. These compacts were 5.7 mm in diameter and 1.6 mm in height and contained 60 vol Ta or Eu{sub 2}O{sub 3}. The poison-bearing Al-6061 block alongside the tensile bars was loaded into a perforated rabbit (irradiation capsule) for irradiation in HFTK. The perforated rabbit allows penetration of HFIR water coolant into the Interior of the capsule in direct contact with the test specimens. The rabbit was loaded into the flux trap region at the uppermost position in the core. Irradiation temperature was 68 deg. C and fast neutron (E>0.1 MeV) fluence was 10{sup 25} neutrons/m{sup 2}. Currently PIE activities are ongoing that are focused on mechanical testing of irradiated tensile bars and metallographic examination of neutron poison bearing block.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A smooth contact algorithm for the combined finite discrete element method

From its inception, the combined finite discrete element method has used a distributed potential contact force algorithm to resolve interaction between finite elements. The contact interaction algorithm relies on evaluation of the contact force potential field. The problem with existing algorithms is that the potential field introduces artificial numerical non-smoothness in the contact force. This work introduces a smooth potential field based on the finite element topology, and a generalized contact interaction law is constructed on top of the smooth potential field. Further, a number of validation cases for the proposed algorithm, considering different shapes of discrete elements, are presented, and detailed aspects of the proposed contact interaction law are tested with numerical examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Modeled Martian subsurface elemental composition measurements with the Probing In situ with Neutron and Gamma ray instrument: Gamma and Neutron Measurements on Mars

Here, the Probing In situ with Neutrons and Gamma rays (PING) instrument is an innovative application of active neutron-induced gamma-ray technology. The objective of PING is to measure the elemental composition of the Martian regolith. As part 2 of a two-part submission, this manuscript presents PING's sensitivities as a function of the Martian regolith depth and PING's uncertainties in the measurements as a function of observation time in passive and active mode. Part 1 of our submission models the associated regolith types. The modeled sensitivities show that in PING's active mode, where both a Pulsed Neutron Generator (PNG) and a Gamma-Ray Spectrometer (GRS) are used, PING can interrogate the material below the rover to about 20 cm due to the penetrating nature of the high-energy neutrons and the resulting secondary gamma rays observed with the GRS. PING is capable of identifying most major and minor rock-forming elements, including H, O, Na, Mn, Mg, Al, Si, P, S, Cl, Cr, K, Ca, Ti, Fe and Th. The modeled uncertainties show that PING's use of a PNG reduces the required observation times by an order of magnitude over a passive operating mode where the PNG is turned off. While the active mode allows for more complete elemental inventories with higher sensitivity, the gamma-ray signatures of some elements are strong enough to detect in passive mode. We show that PING can detect changes in key marker elements and make thermal neutron measurements in about 1 minute that are sensitive to H and Cl.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Numerical integration in the virtual element method with the scaled boundary cubature scheme

Abstract The virtual element method (VEM) is a stabilized Galerkin method on meshes that consist of arbitrary (convex and nonconvex) polygonal and polyhedral elements. A crucial ingredient in the implementation of low‐ and high‐order VEM is the numerical integration of monomials and nonpolynomial functions over such elements. In this article, we apply the recently proposed scaled boundary cubature (SBC) scheme to compute the weak form integrals in various virtual element formulations over polygonal and polyhedral meshes. In doing so, we demonstrate the flexibility of the approach and the accuracy that it delivers on a broad suite of boundary‐value problems in 2D and 3D over polytopes with affine faces as well as on elements with curved boundaries. In addition, the use of the SBC scheme is exemplified in an enriched Poisson formulation of the VEM in which weakly singular functions are required to be integrated. This study establishes the SBC method as a simple, accurate and efficient integration scheme for use in the VEM.

Chin, Eric B.↗
DOE OSTI2018

A generalized O-element approach for analyzing interface structures

A correct description of interfacial dislocations is critical to the understanding of physical and mechanical properties of the interfaces and their impact on phase transformation and deformation mechanisms. The O-lattice theory provides a general theoretical framework for determining interfacial dislocation structures. However, for systems having an invariant line (IL) or an invariant plane, the O-elements do not always exist in the three-dimensional (3D) space, which impedes the capability of the O-lattice theory to the interfaces in these systems. To determine the dislocation structures in interfaces for which the O-elements do not extend in the 3D space, we introduce a generalized O-element approach by employing the Moore-Penrose pseudoinverse. The generalized O-elements, as the least square solutions to the O-lattice, play a parallel role as that of the ideal O-elements and extend the candidate locations for the coherent regions between dislocations. Worked examples for dislocation structures in both homo-phase and hetero-phase systems are presented. The predicted interface structures are in good agreement with experimental observations and molecular statics (MS)/molecular dynamics (MD) simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Cycling of oxyanion-forming trace elements in groundwaters from a freshwater deltaic marsh

For this study, pore waters and surface waters were collected from a freshwater system in southeastern Louisiana to investigate the geochemical cycling of oxyanion-forming trace elements (i.e., Mo, W, As, V). A small bayou (Bayou Fortier) receives input from a connecting lake (Lac des Allemands) and groundwater input at the head approximately 5 km directly south of the Mississippi River. Marsh groundwaters exchange with bayou surface water but are otherwise relatively isolated from outside hydrologic forcings, such as tides, storms, and effects from local navigation canals. Rather, redox processes in the marsh groundwaters appear to drive changes in trace element concentrations. Elevated dissolved S(-II) concentrations in marsh groundwaters suggest greater reducing conditions in the late fall and winter as compared to the spring and late summer. The data suggest that reducing conditions in marsh groundwaters initiate the dissolution of Fe(III)/Mn(IV) oxide/hydroxide minerals, which releases adsorbed and/or co-precipitated trace elements into solution. Once in solution, the fate of these elements is determined by complexation with aqueous species and precipitation with iron sulfide minerals. The trace elements remain soluble in the presence of Fe(III)- and SO 4 2 - - reducing conditions, suggesting that either kinetic limitations or complexation with aqueous ligands obfuscates the correlation between V and Mo sequestration in sediments with reducing or euxinic conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Evaluation of the use of common sculpin (Myoxocephalus scorpius) organ histology as bioindicator for element exposure in the fjord of the mining area Maarmorilik, West Greenland

The former Black Angel lead–zinc mine in Maarmorilik, West Greenland, is a historic example of how mining activity may result in a significant impact on the surrounding fjord system in terms of elevated concentrations of especially lead (Pb) and zinc (Zn) in seawater, sediments and surrounding biota. In order to shed light on the present contamination and possible effects in the fjord we initiated a range of studies including a pilot study on gill and liver morphology of common sculpins (Myoxocephalus scorpius) around Maarmorilik. Sculpins were caught and sampled at five different stations known to represent a gradient of Pb concentrations. Fish livers from all specimens were analyzed for relevant elements in the area: Fe, Zn, As, Cu, Se, Cd, Pb, Ag, Hg, Co and Ni. Lead, As and Hg showed significant differences among the five stations. For 20% of the sculpins, Hg concentrations were in the range of lowest observed effect dose (LOED) of 0.1–0.5 μg/g ww for toxic threshold on reproduction and subclinical endpoints. Likewise LOEDs for tissue lesions, LOEDs for biochemistry, growth, survival and reproduction were exceeded for Cd (0.42–1.8 μg/g ww) and for As (11.6 μg/g ww) in 28% and 85% of the sculpins, respectively. Similar to this, the no observed effect dose (NOED) for biochemistry was exceeded for Pb (0.32 μg/g ww) and for growth, mortality and reproduction for Zn (60–68 μg/g ww) in 33% and 24% of the sculpins, respectively. For all sculpins, females were significantly larger than males and for five of the elements (Fe, Co, Ni, Cu, Se) females had higher concentrations. The chronic lesions observed in liver (mononuclear cell infiltrates, necrosis, vacuolar hepatocytes, portal fibrosis, bile duct hyperplasia, active melanomacrophage centers) and gills (fusion and edema of secondary lamellae, laminar telangiectasis, mononuclear cell infiltrates, blebs) were similar to those in the literature studies for both wild and laboratory exposed sculpins and other fish species carrying similar or higher Hg concentrations. Ignoring sex and size, specimens with hepatic cell infiltrates had the highest concentrations of most elements, a relation that was also found for gill telangiectasis and Hg (all p<0.05). When controlling for sex and size, the prevalence of vacuolar hepatocytes and endoparasites was significantly highest at the three most contaminated stations and similar differences were found for liver necrosis. We suggest that beside exposure to mining-related elements, other environmental factors, such as parasites, might be co-factors in the development of the observed liver and gill lesions. Therefore, sculpin liver and gill pathology are likely to be suitable health indicators when biomonitoring gradients of mining and other element related activity effects; while a larger study is required to fully evaluate the relationships. - Highlights: • Black Angel Pb–Zn mine in West Greenland has led to significant metal pollution. • Gill and liver morphology of common sculpins was evaluated as bioindicators. • Significant pathologies were found and were related to metal concentrations. • Sculpin pathology may be suitable health indicators for mining activity effects. • These should be enrolled in EIAs of raw material industrialization in the Arctic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

The bark of the branches of holm oak (Quercus ilex L.) for a retrospective study of trace elements in the atmosphere

Tree bark has proved to be a useful bioindicator for trace elements in the atmosphere, however it reflects an exposure occurring during an unidentified period of time, so it provides spatial information about the distribution of contaminants in a certain area, but it cannot be used to detect temporal changes or trends, which is an important achievement in environmental studies. In order to obtain information about a known period of time, the bark collected from the annual segments of tree branches can be used, allowing analyses going back 10–15 years with annual resolution. In the present study, the concentrations of As, Cd, Co, Cu, Fe, Mn, Ni, Pb, V and Zn were measured by atomic emission spectrometry in a series of samples covering the period from 2001 to 2013 in an urban environment. Downward time trends were significant for Cd, Pb and Zn. The only trace element showing an upward time trend was V. The concentrations of the remaining six trace elements were constant over time, showing that their presence in bark is not simply proportional to the duration of exposure. This approach, which is simple, reliable and widely applicable at a low cost, allows the “a posteriori” reconstruction of atmospheric trace element deposition when or where no monitoring programme is in progress and no other natural archives are available. - Highlights: • Branch bark allows the historical reconstruction of atmospheric trace elements. • This approach is simple, reliable, widely applicable and “a posteriori”. • Downward time trends were found for Cd, Pb and Zn; upward trend for V.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Distribution of rare earth elements in fly ash derived from the combustion of Illinois Basin coals

This study examined rare earth element (REE) trends for Illinois Basin coal-sourced fly ashes, with the goal of understanding the elemental composition and resource potential for various fly ash fractions. Illinois Basin coals have a high volatile C through A bituminous rank with a moderate ash content (slightly>12% ash (dry basis)), about 3% sulfur, and, in general, lower concentrations of hazardous and other trace elements than many Central Appalachian coals. Fly ash from the combustion of Illinois Basin coals tends to have a high Fe 2 O 3 content owing to the amount of pyrite in the feed coals. The rare earth element (REE) concentrations in Illinois Basin coal-sourced fly ashes are less than that for fly ashes from the combustion of Central Appalachian coals. The Upper continental crust-corrected fly ashes show an H-type enrichment, a positive Eu N /Eu N * , and, in some cases, a sharp Gd peak. For comparison, a suite of fly ashes from the combustion of a blend of eastern Kentucky coals had an H-type enrichment, a positive Eu N /Eu N * , but only a minimal Gd peak. In contrast, fly ash from the combustion of the Fire Clay coal, a REE-rich coal, had a negative Eu N /Eu N * and a sharp Gd peak. Finally, these results highlight the importance of feed coal composition on trace element contents of respective combustion fly ash fractions and also the unique REE enrichment patterns of the Illinois Basin fly ashes relative to the better studied fly ashes of eastern Kentucky and Central Appalachia.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2016

Chemical thermodynamic data. 1. The concept of links to the chemical elements and the historical development of key thermodynamic data [plus Supplementary Electronic Annex 2]

Chemical thermodynamic data remain a keystone for geochemical modeling and reactive transport simulation as applied to an increasing number of applications in the earth sciences, as well as applications in other areas including metallurgy, material science, and industrial process design. The last century has seen the development of a large body of thermodynamic data and a number of major compilations. The past several decades have seen the development of thermodynamic databases in digital form designed to support computer calculations. However, problems with thermodynamic data appear to be persistent. One problem pertains to the use of inconsistent primary key reference data. Such data pertain to elemental reference forms and key, stoichiometrically simple chemical species including metal oxides, CO 2 , water, and aqueous species such as Na + and Cl - . A consistent set of primary key data (standard Gibbs energies, standard enthalpies, and standard entropies for key chemical species) for 298.15K and 1 bar pressure is essential. Thermochemical convention is to define the standard Gibbs energy and the standard enthalpy of an individual chemical species in terms of formation from reference forms of the constituent chemical elements. We propose a formal concept of “links” to the elemental reference forms. This concept involves a documented understanding of all reactions and calculations leading to values for a formation property (standard Gibbs energy or enthalpy). A valid link consists of two parts: (a) the path of reactions and corrections and (b) the associated data, which are key data. Such a link differs from a bare “key” or “reference” datum in that it requires additional information. Some or all of its associated data may also be key data. In evaluating a reported thermodynamic datum, one should identify the links to the chemical elements, a process which can be time-consuming and which may lead to a dead end (an incomplete link). The use of two or more inconsistent links to the same elemental reference form in a thermodynamic database will result in an inconsistency in the database. Thus, in constructing a database, it is important to establish a set of reliable links (generally resulting in a set of primary reference data) and then correct all data adopted subsequently for consistency with that set. Recommended values of key data have not been constant through history. We review some of this history through the lens of major compilations and other influential reports, and note a number of problem areas. Finally, we illustrate the concepts developed in this paper by applying them to some key species of geochemical interest, including liquid water; quartz and aqueous silica; and gibbsite, corundum, and the aqueous aluminum ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Synchrotron resolved microscale mineralogy and elemental composition of individual plinthic and manganiferous nodules from agricultural soils

Iron and manganese oxides are strong sorbents and elemental scavengers in the environment that can form macroscopic nodules in soils. Despite their importance in the geochemical cycling of nutrients and contaminants, nodules are rarely characterized. When analyzed, they are often combined into bulk samples, obscuring individual characteristics. This study investigates the composition and mineralogy of individual plinthic and manganiferous nodules in soil from cropping systems in the Farming Systems Project in Beltsville, Maryland. Elemental composition indicates the accumulation of contaminants and nutrients, including copper in all nodules and high levels of phosphorus in select nodules. Sequential extractions determine that highly crystalline minerals comprise the nodules, locking away these nutrients and contaminants. Bulk X-ray diffraction (XRD) demonstrated distinct mineralogies in the plinthic and manganiferous nodules, with the former comprised of quartz, goethite, and kaolinite, and the latter consisting of quartz, Mn 2 O 3 , and hematite. Synchrotron and laboratory-based X-ray fluorescence (XRF) mapping gives critical insight into the elemental distribution within the nodules and elucidates spatial elemental associations, including the coupling of manganese and iron in the manganiferous nodules. XRF maps paired with µXRD provide microscale spatial resolution in mineralogy, which resolved several phases not apparent in bulk XRD, manganese’s association with goethite, and minerals indicative of redox transformations, including magnetite and maghemite. These novel results provide critical insight into the microscale mineralogy and individual elemental composition of plinthic and manganiferous nodules, as well as how they alter bulk soil geochemistry in ways largely unaccounted for in research on soil systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effects of HCP/BCC element ratios on the room-temperature tensile properties of Ti-Zr-Hf-Nb-Ta refractory high-entropy alloys

Equiatomic and non-equiatomic Ti-Zr-Hf-Nb-Ta refractory high-entropy alloys (RHEAs) were arc melted, homogenized, cold rolled, and recrystallized to produce single-phase, body-centered cubic (BCC), microstructures with weak texture and equiaxed grains 76–199 μm in size. Here, the non-equiatomic alloys had either a 60:40 or 80:20 atomic ratio of hexagonal close-packed (HCP) elements (Ti + Zr + Hf) to BCC elements (Nb + Ta). Alloy compositions were measured after thermomechanical processing to determine the concentrations of the major (substitutional) and minor (interstitial) elements. We investigated how elastic constants and uniaxial tensile properties were affected by changes in the relative concentrations of the constituent elements at fixed HCP:BCC ratios. Yield strengths ranged from 801 to 922 MPa and ultimate tensile strengths from 815 to 933 MPa. Good agreement is obtained between the experimental yield strengths and those predicted by a strength theory based on edge dislocations indicating that the observed compositional effects are due to their effects on shear modulus and volume misfit. Fracture occurred by dimpled rupture with fracture strains of 19.4%–25.7%, but uniform strains were an order of magnitude lower at 1.1%–3.2%, calling into question the useable ductility (prior to necking) of RHEAs considered to be ductile based on their fracture strain. Contrary to predictions in the literature that HCP elements promote ductility, our present results show that increasing the HCP:BCC ratio decreases both the total strain and the uniform strain. Similar trends were not evident in the yield or ultimate strengths; rather, strengths were affected mainly by shear modulus and volume misfit.

BCC high-entropy alloys↗
DOE OSTI2019

A high-order multiscale finite-element method for time-domain elastic wave modeling in strongly heterogeneous media

Efficient and accurate numerical methods for elastic wave modeling in complex media have many important applications. However, it is fairly challenging to model elastic wave propagation in strongly heterogeneous media with high computational efficiency and high-order accuracy simultaneously. We develop a novel high-order multiscale finite-element method to model elastic wave propagation in strongly heterogeneous media in the time domain. The most important feature of our method is a generalization of standard multiscale finite element method by using high-order multiscale finite-element basis functions to capture the fine-scale heterogeneities on the coarse mesh, in contrast to conventional finite-element basis functions that are merely determined by the order of polynomials. These multiscale basis functions leads to a system matrix with significantly reduced dimension, thus enable us to solve the elastic wave equation on the coarse mesh with high-order accuracy and very low computational time cost. In conclusion, we use 2D and 3D numerical examples to demonstrate the superior efficiency and accuracy of our new modeling method compared with the conventional spectral-element method.

58 GEOSCIENCES↗
DOE OSTI2021

A moving discontinuous Galerkin finite element method with interface condition enforcement for compressible flows

A variation of moving discontinuous Galerkin finite element method with interface condition enforcement (MDG-ICE) is developed for solving the compressible Euler equations. The MDG-ICE method, originating from the work of Corrigan et al. [1], [2], [3], [4], is based on the space-time DG formulation, where both flow field and grid geometry are considered as independent variables and the conservation laws are enforced both on discrete elements and element interfaces. The element conservation laws are solved in the standard discontinuous solution space to determine conservative quantities, while the interface conservation is enforced using a variational formulation in a continuous space to determine discrete grid geometry. The resulting over-determined system of nonlinear equations arising from the MDG-ICE formulation can then be solved in a least-squares sense, leading to an unconstrained nonlinear least-squares problem that is regularized and solved by Levenberg-Marquardt method. A number of numerical experiments for both 1D unsteady and 2D steady state compressible flow problems are conducted to assess the accuracy and robustness of the MDG-ICE method. Numerical results obtained indicate that the MDG-ICE method is able to implicitly detect and track all types of discontinuities via interface conservation enforcement and satisfy the conservation law on both elements and interfaces via grid movement and grid management, demonstrating that an exponential rate of convergence for Sod and Lax-Harden shock tube problems can be achieved and highly accurate solutions without overheating to both double-rarefaction wave and Noh problems can be obtained.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Stabilized bases for high-order, interpolation semi-Lagrangian, element-based tracer transport

In a computational fluid model of the atmosphere, the advective transport of trace species, or tracers, can be computationally expensive. For efficiency, models often use semi-Lagrangian advection methods. High-order interpolation semi-Lagrangian (ISL) methods, in particular, can be extremely efficient, if the problem of property preservation specific to them can be addressed. Atmosphere models often use geometrically and logically nonuniform grids for efficiency and, as a result, element-based discretizations. Such grids and discretizations make stability a particular problem for ISL methods. Generally, high-order, element-based ISL methods that use the natural polynomial interpolant associated with a nodal finite-element discretization are unstable. Here, we derive new bases having order of accuracy up to nine, with positive nodal weights, that stabilize the element-based ISL method. We use these bases to construct the linear advection operator in the property-preserving Interpolation Semi-Lagrangian Element-based Transport (Islet) method. Then we discuss key software implementation details. Finally, we show performance results for the Energy Exascale Earth System Model's atmosphere dynamical core, comparing the original and new transport methods. These simulations used up to 27,600 Graphical Processing Units (GPU) on the Oak Ridge Leadership Computing Facility's Summit supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Understanding effects of chemical complexity on helium bubble formation in Ni-based concentrated solid solution alloys based on elemental segregation measurements

Here, helium bubble formation and swelling were systematically studied in Ni-based concentrated solid solution alloys containing different numbers and types of elements. Our microscopy analysis showed that although increasing the alloy chemical complexity helps suppress bubble formation in general, there is no monotonic relationship between the bubble growth rate and the number of alloying elements. Certain elements (e.g., Fe and Pd) are more effective in suppressing bubble growth than others (e.g., Cr and Mn). Atom probe tomography was applied to accurately measure elemental segregation around bubbles, revealing unique effects of certain alloying elements on vacancy migration towards bubbles. More specifically, the high vacancy mobility via Cr sites leads to a large vacancy flux and an increased bubble size, while the high degree of atomic size mismatch introduced by Pd helps deflect vacancy flow away from bubbles and decrease the amount of swelling. The effects identified in this study provide new strategies to design concentrated solid solutions with superior resistance to swelling.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Natural isotopic compositions of titanium, iron, and nickel observed in commercial fuel pellets – Promising candidate elements for stable isotope tagging

Stable isotope taggants would constitute unique identifiers for nuclear fuel cycle materials, resulting in expedited timelines and high confidence provenance assessments for nuclear forensics investigations. However, reliably identifying and interpreting stable isotope taggants in nuclear materials recovered from outside of regulatory control will largely be predicated on the assumption that the taggant element intrinsic to the untagged nuclear material exhibits natural isotopic ratios. Here, we present high-precision Ti, Fe, and Ni isotope compositions in 13 commercial low-enriched uranium (LEU) fuel pellets to assess the suitability of these transition metals as stable isotope taggants. Our investigations reveal limited isotope variations among the fuel pellets in all three elements, which are consistent with small mass-dependent isotope fractionations, comparable to variations previously reported for natural samples. In practice, isotopically tagged nuclear materials are expected to fall along isotopic mixing lines, since intrinsic background levels of taggant elements dilute the taggant towards natural isotope compositions. Furthermore, the observation that Ti, Fe, and Ni isotope compositions in a suite of LEU fuel pellets are close to or indistinguishable from estimates for the Bulk Silicate Earth demonstrates that a two end-member mixing assumption would be valid for these transition metals, indicating that all three are promising candidate elements for stable isotope tagging. Finally, we present mass balance calculations to quantify isotopic perturbations expected from admixing isotopically anomalous Ti, Fe, and Ni taggants to assess the interplay between elemental and taggant concentrations and find favorable compromises for facilitating successful taggant identification with current analytical methods.

Intentional forensics↗