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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Fracture Capabilities in Grizzly with the extended Finite Element Method (X-FEM)

Efforts are underway to develop fracture mechanics capabilities in the Grizzly code to enable it to be used to perform deterministic fracture assessments of degraded reactor pressure vessels (RPVs). A capability was previously developed to calculate three-dimensional interaction- integrals to extract mixed-mode stress-intensity factors. This capability requires the use of a finite element mesh that conforms to the crack geometry. The eXtended Finite Element Method (X-FEM) provides a means to represent a crack geometry without explicitly fitting the finite element mesh to it. This is effected by enhancing the element kinematics to represent jump discontinuities at arbitrary locations inside of the element, as well as the incorporation of asymptotic near-tip fields to better capture crack singularities. In this work, use of only the discontinuous enrichment functions was examined to see how accurate stress intensity factors could still be calculated. This report documents the following work to enhance Grizzly’s engineering fracture capabilities by introducing arbitrary jump discontinuities for prescribed crack geometries; X-FEM Mesh Cutting in 3D: to enhance the kinematics of elements that are intersected by arbitrary crack geometries, a mesh cutting algorithm was implemented in Grizzly. The algorithm introduces new virtual nodes and creates partial elements, and then creates a new mesh connectivity; Interaction Integral Modifications: the existing code for evaluating the interaction integral in Grizzly was based on the assumption of a mesh that was fitted to the crack geometry. Modifications were made to allow for the possibility of a crack front that passes arbitrarily through the mesh; and Benchmarking for 3D Fracture: the new capabilities were benchmarked against mixed-mode three-dimensional fracture problems with known analytical solutions.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Multi-Sourced Collaboration for the Production and Refining of Rare Elements and Critical Metals (Final Technical Report)

The project objective was to develop a feasible and cost-effective method for recovering rare earth elements (REEs) and critical materials (CMs) from coal and coal byproducts, resulting in high-purity individually separated REEs and CMs. The targeted REEs included Y, Pr, Nd, Gd, Dy, and Sm, with a purity of over 99.5%, while the CMs included Co, Mn, Ga, Sr, Li, Ni, Zn, and Ge, with a purity of over 90%. The project aimed to design a prototype facility capable of producing 1-3 tonnes/day of high-purity REO mixes. The work was divided into four designated circuits: 1) REE extraction and concentration, 2) REE separation and purification, 3) RE metal production, and 4) CM production. To achieve these goals, the project involved 11 tasks, including technology reviews, research, process flow diagram development, mass balance estimation, and preliminary technical-economic analysis. The project team included researchers from the University of Kentucky, University of Alabama and Virginia Tech as well as process specialists from Argonne National Laboratory. MP Materials provided technical support regarding rare earth markets and processing while Alliance Coal performed resource assessment. The project included a market analysis for Nd/Pr, Tb, Dy, Gd, Y, Co, Mn, Li, Sr, Ga, Ni, Zn, and Ge. These analyses provided insights into the supply and demand trends as well as historic and future projections of market price relative to purity requirements for these elements. Two coal resources were selected for the project: the West Kentucky No. 13 (Baker) Seam and an undisclosed lignite resource in the Illinois coal basin. The estimated quantities of REEs in these resources were calculated based on production samples and drilling data. It was estimated that there is adequate supply for an operation producing one metric ton daily of higher purity mixed rare earth oxides (MREO) for approximately 20 years at a site located in western Kentucky. In Circuit 1, project data was obtained from a pilot heap leach and REE concentration facility. It was concluded that the existing circuit, which generated a MREO concentrate, two types of CM mixed products, and Li- and Sr-containing waters, would be suitable feed for circuits 2-4. Data from the first-of-its-kind coal coarse refuse heap leach pilot pad played a crucial role in estimating reliable elemental concentrations of the pregnant leaching solution (PLS). The average total REE concentration in the PLS was found to be 28.6 ppm. In Circuit 2, several concepts were explored including a novel process referred to as solvent-assisted chromatography (SAC). This concept involved a novel columnar reactor that incorporated multiple mixer/settlers, thereby enabling the operation of counter-flowing aqueous and organic phases. Unfortunately, due to project time constraints, a complete fundamental modeling analysis could not be completed to fully evaluate the technology. Molten salt electrowinning was considered as an alternative for circuit 3 following circuit 2 purification circuit utilizing the novel SAC process. A mass and energy balance of Nd reduction to metal in a fluoride containing molten salt electrolyte was conducted. Comparisons were made with the current state of Asian molten salt electrorefining, and potential improvements in siphoning rare earth metals (REM) from the reactor were presented. A cost estimate was performed for the production of 1 tonne per day, which yielded a total of $2.29 million for the nine electrowinning (EW) cells required. The selected option for circuits 2 and 3 was a plasma distillation process, which initially separates rare earth elements (REEs) from other elements. This is followed by selective electrowinning in various ionic liquids. The selection was made on the basis of thermodynamic modeling and experimental data previously published by a project partner. The combination offers an innovative approach to integrated refining and RE metal production. For Circuit 4, an extensive literature review was conducted for the processing of the CMs. The ultimate decision was to utilize a combined plasma and ionic liquid process as well to produce individual high-purity concentrates of Zn, Ni, Co, Mn, and Mg. A separate flowsheet for Li and Sr was recommended, which would yield carbonates of these elements. Due to the lack of suitable experimental data at this time, a process recommendation could not be provided but several methods have been proposed for consideration. Lastly, a techno-economic analysis (TEA) was conducted to assess the effectiveness of the proposed process for further investigation. The TEA results revealed a capital expense (CapEx) of $737 million and an annual operational expense (OpEx) of $220 million. Due to the selected elements, the hypothetical heap leach pad can produce 1 metric tonne per day of REO equivalent, but a conscious decision was made to only treat targeted REEs, resulting in the production of 0.4 metric tonne of REM. An estimated annual revenue of $90.87 million was projected based on standard market pricing information provided by the funding agency. During the TEA, ten different modules were evaluated for costing purposes. The precipitation circuit was identified as the largest single operational expense, followed by the Mg/Mn process due to the amount of treated metal. In terms of capital expenditures, the heap leach process incurred the highest cost, followed by the Mg/Mn process. The scalability of the plasma process is a crucial consideration since the reactors cannot be scaled beyond the largest demonstrated size due to their reliance on surface area of the slag and vapor phase. The purity estimate for the REEs are generally 98%±2% to produce a metal. The purity level being lower than the project objective was due to the lack of specific experimental data needed to tighten the tolerance of the estimates. Based on literature and previous experience, the CMs are estimated as follows; Ga (95%+, metal), Sr (95%+, carbonate), Li (95%+, carbonate), Ni (98%±2%, metal), Zn (95%+, metal sponge), Ge (95%+, metal), Co (98%±2%, metal), and Mn (98%±2%, metal).

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2016

Galactic cosmic ray origins and ob associations: evidence from supertiger observations of elements {sub 26}Fe through {sub 40}Zr

We report abundances of elements from {sub 26}Fe to {sub 40}Zr in the cosmic radiation measured by the SuperTIGER (Trans-Iron Galactic Element Recorder) instrument during 55 days of exposure on a long-duration balloon flight over Antarctica. These observations resolve elemental abundances in this charge range with single-element resolution and good statistics. These results support a model of cosmic ray origin in which the source material consists of a mixture of 19{sub −6}{sup +11}% material from massive stars and ∼81% normal interstellar medium material with solar system abundances. The results also show a preferential acceleration of refractory elements (found in interstellar dust grains) by a factor of ∼4 over volatile elements (found in interstellar gas) ordered by atomic mass (A). Both the refractory and volatile elements show a mass-dependent enhancement with similar slopes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

AN ACID BAKING APPROACH TO ENHANCE RARE EARTH ELEMENT RECOVERY FROM BITUMINOUS COAL SOURCES

Rare earth elements (REE) are a group of 17 elements typically classified as light and heavy rare earth elements, which play a crucial role in developing the latest technologies for energy, defense, and medical sectors. Even though REEs have been found in more than 200 minerals, only bastnaesite, monazite and xenotime are commercially exploited for REE extraction. However, the recent exponential increase in REE demand has spurred countries such as the United States into research for the extraction of REEs from secondary sources such as coal, acid mine drainage, and coal ash. Several coal sources (e.g., Fire Clay seam coal) across the United States have been identified to contain elevated concentrations of rare earth elements (>600 ppm), and various researchers have investigated the feasibility of both physical and hydrometallurgical extraction techniques for rare earth concentration and subsequent extraction. However, both physical and direct leaching were concluded to be inefficient for RE beneficiation and extraction due to low recoveries. Alternatively, thermal treatment provides promising means for RE recovery from bituminous coal sources. The positive impact of thermal treatment/calcination was established to be due to the decarbonization and dehydroxylation of the clays, which released entrapped rare earth elements within the dominant minerals and converted them into an acid-soluble form. Nonetheless, the improvement in recovery was limited to the light REEs (LREEs) with an insignificant increase in the heavy REEs (HREE). It was demonstrated that the light and heavy REEs in the material were associated with difficult-to-leach minerals such as monazite, xenotime, and zircon, which were not decomposed by simple calcination due to their high thermal stability. Hence, roasting in the presence of chemicals was necessary to ensure the decomposition of those REE-containing minerals. As such, this study was focused on the acid baking treatment of bituminous coals with an aim to enhance REE recovery, especially HREEs. Based on the presence of REE minerals like monazite and xenotime, three pre-leach treatment methods, i.e., 1) roasting, 2) direct acid baking, and 3) acid baking after roasting were investigated. Roasting tests at 600 ⁰C revealed that the recovery of light REEs (LREEs) was enhanced while the recovery of HREEs remained relatively unaffected. LREE and HREE recovery values of 38.3% and 21.3%, respectively, were achieved using a 50 g/L sulfuric acid solution at 5% solid concentration and a solution temperature of 75 ⁰C for 2 hours. Comparatively, direct acid baking at 250 °C provided substantial increased LREE and HREE recovery values to approximately 49.4% and 53.0%, respectively, using an equivalent acid dosage. Recoveries were maximized to 77.0% and 79.6% for LREE and HREE, respectively, by roasting followed by acid baking. Similar results were obtained from the treatment of a second bituminous coal source. Due to strong correlations between REE and Al recovery values, tests were performed on kaolinite and illite, which were prominent clay minerals within the source coals. These experiments revealed that the REE recovery improvements were likely a result of dehydroxylation of clays and subsequent release and decomposition of REE-bearing minerals such as monazite, xenotime and zircon. Subsequently, a parametric study was conducted to identify the impact of acid baking parameters on rare earth element recovery. The factors investigated using a three-level statistical experimental program were acid baking time, acid solution concentration, baking temperature, and acid solution-to-solids ratio which were found to significantly impact REE and contaminant element (Al, Fe, and Ca) recovery. An increase in baking temperature up to around 250 ⁰C improved the light and heavy REE recovery values by more than 50 absolute percentage points relative to performances achieved when direct leaching. As aforementioned, acid baking was needed to both decompose the clay minerals and liberate the REE minerals, which allowed access for the acid to solubilize the REEs. Acid concentration of the solution used for acid baking was studied as a means of minimizing the amount of acid needed to achieve a target REE recovery. However, thermo-gravimetric and differential scanning calorimetry analysis (TGA-DSC) of sulfuric acid under oxidizing atmosphere revealed that the addition of water decreased the evaporation temperature, which explains the lower REE recovery values obtained when using acid concentrations less than 100%. Using pure sulfuric acid at an acid-to-solid ratio of 0.8:1 resulted in recovery values of around 70% for both LREEs and HREEs. The decomposition reaction time was relatively quick with 65% of the TREEs recovered within the first 10 minutes. Following the identification of optimum operating conditions through the parametric study, a systematic leaching study was carried out to examine the impact of leaching parameters, such as solid-to-liquid (S/L) ratio, temperature, and time, on REE recovery using acid baking conditions of 1:1 acid to solids ratio at 250 °C for 30 minutes. The solid-to-liquid ratio was varied from 1-20% by weight at 25 °C, 50 °C, and 75 °C solution temperatures. The results indicated that reaction time and solution temperature considerably impacted the recovery of heavy and light REEs. Interestingly, LREE recovery reduced from 68% at 5% S/L to 58% at 20%S/L, whereas HREE recovery of 78% remained unaffected. The decrease in the LREE recovery was determined to be due to La and Ce precipitation, likely through isomorphic substitution with calcium in gypsum. The kinetic data indicated that 67% LREE and 77% HREE recovery could be obtained within the first 15 minutes of the reaction, suggesting fast reaction kinetics. Furthermore, raising the solution temperature from 25 °C to 75 °C increased the LREE and HREE recovery from 60% and 32% to 67% and 79%, respectively. The kinetic modeling results demonstrated that the rate-limiting step in the LREE dissolution was diffusion and chemical reaction, whereas the HREE extraction was controlled by only chemical reaction. The leaching study concluded that using 20% S/L at 75 °C for 15 minutes maximized LREE and HREE recovery. The lab-scale precipitation study showed that Fe and Al in solution could be removed at pH 4.5 followed by REE precipitation at pH 6.0 using 6 mol/L NaOH. Finally, the bench-scale data was used to develop a process flowsheet for REE recovery from low-grade bituminous coal sources using acid baking. Finally, based on the proposed flowsheet, a concentrated RE-cake obtained through selective precipitation at pH 6.5 was re-leached using HCl at pH 1.5. The resultant leachate was used to identify the impact of various operating parameters on REE recovery and purity with an aim to maximize REE precipitation efficiency while minimizing the oxalic acid dosage. The operating parameters for this investigation were oxalic acid dosage, iron (III) contamination, solution pH and temperature. The resultant model suggested that oxalic acid dosage and reaction pH are the most significant factors for the REE precipitation efficiency, followed by the interaction of oxalic dosage and Fe concentration. Test results indicated that increasing the oxalic acid concentration from 0g/L to 80g/L improved the REE precipitation efficiency from approximately 4.2% to 95.0%. Furthermore, raising the solution pH from 0.5 to 2.5 considerably enhanced the precipitation efficiency from 0.0% to 98.9%. A solution temperature elevation decreased REE recovery, which indicated an exothermic reaction between REEs and oxalate anions. Finally, a high level of Fe contamination adversely impacted REE precipitation efficiency. The speciation analysis revealed that the dominant iron species in the solution system were Fe-(C₂O₄)₃³⁻, Fe-(C₂O₄)²⁻, and Fe-(C₂O₄)⁺, which consumed the majority of the oxalate anions

rare earth elements, acid baking, high-temperature↗
DOE OSTI2023

A robust interface finite element formulation for modeling brittle material failure problems

Abstract Failure of many brittle materials and structures can be modeled using interface‐oriented finite elements combined with intrinsic cohesive zone models. The discontinuous Galerkin (DG) finite element method provides an innovative framework for modeling brittle crack propagation with zero‐thickness interface elements, which can accommodate extrinsic cohesive laws to avoid the artificial compliance required in intrinsic cohesive models. However, robust formulations and implementations of DG methods are critical in alleviating the well‐known convergence issues for both crack nucleation and propagation with reduced instability. This paper presents a robust interface element formulation by modifying the incomplete interior penalty Galerkin (IIPG) method, which successfully avoids the initial element interface penetration across elements that occurs prior to crack nucleation, and thereby greatly reduces the instability issue as cracks open. We further verified and validated our implementation by using a bar tension test and a beam fracturing benchmark. The robustness of our proposed interface element method was demonstrated by a micromechanics fiber/matrix debonding problem with 64 fibers embedded in a bulk matrix.

Liu, Ruijie↗
DOE OSTI2024

A discontinuous piecewise polynomial generalized moving least squares scheme for robust finite element analysis on arbitrary grids

A variational approach is developed with a meshless discretization to enable accurate and robust numerical simulation of partial differential equations for meshes that are of poor quality. Traditional finite element methods use the mesh to both discretize the geometric domain and to define the finite element shape functions. The latter creates a dependence between the quality of the mesh and the properties of the finite element basis that may adversely affect the accuracy of the discretized problem. Here, we propose a new approach for defining finite element shape functions that breaks this dependence and separates mesh quality from the discretization quality, which we call discontinuous piecewise polynomial generalized moving least squares (DPP-GMLS). At the core of the approach is a meshless definition of the shape functions, which limits the purpose of the mesh to representing the geometric domain and integrating the basis functions without having any role in their approximation quality. The resulting non-conforming space can be utilized within a standard discontinuous Galerkin framework, providing a rigorous foundation for solving partial differential equations on low-quality meshes. We present a collection of numerical experiments demonstrating our approach in a wide range of settings: strongly coercive elliptic problems, linear elasticity in the compressible regime, and the stationary Stokes problem. We demonstrate convergence for all problems and stability for element pairs for problems which usually require inf-sup compatibility for conforming methods, also referring to a minor modification possible through the symmetric interior penalty Galerkin framework for stabilizing element pairs that would otherwise be traditionally unstable. Mesh robustness is particularly critical for elasticity, and we provide an example that our approach provides a greater than 5 x improvement in accuracy and allows for taking an 8 x larger stable timestep for a highly deformed mesh, compared to the continuous Galerkin finite element method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Revisiting a Drag Partition Model For Canopy-Like Roughness Elements

Turbulent flows over a large surface area (S) covered by n obstacles experience an overall drag due to the presence of the ground and the protruding obstacles into the flow. The drag partition between the roughness obstacles and the ground is analyzed using an analytical model proposed by Raupach (Boundary-Layer Meteorol 60:375-395, 1992) and is hereafter referred to as R92. The R92 is based on the premise that the wake behind an isolated roughness element can be described by a shelter area A and a shelter volume V. The individual sizes of A and V without any interference from other obstacles can be determined from scaling analysis for the spread of wakes. To upscale from an individual roughness element to n/S elements where wakes may interact, R92 adopted a background stress re-normalizing instead of reducing A or V with each element addition. This work demonstrates that R92’s approach results in a linear background stress reduction in A and V only when the ratio of n/S is small, due to a low probability of wake interactions. This probabilistic nature suggests that up-scaling from individual to multiple roughness elements can be re-formulated using stochastic averaging methods proposed here. The two approaches are shown to recover R92 under plausible conditions. An alternative scaling for the shelter volume is also proposed here using thermodynamic arguments of work and dissipation though the final outcome remains similar to R92. Comparisons between R92 and available data spanning more than two decades after R92 on blocks and vegetation-like roughness elements confirm the practical utility of R92. The agreement between R92 and this updated databases of experiments and simulations confirm the potential use of R92 in large-scale models provided that the relevant parameters accommodate certain features of the roughness element type (cube versus vegetation-like) and, to a lesser extent, their configuration throughout S. Last, a comparison between R92 and models based on first-order closure principles with constant mixing length suggests that R92 can outperform such models when evaluated across a wide range of roughness densities.

canopy turbulence↗
DOE OSTI2018

Element Distribution in the Silicomanganese Production Process

A pilot scale, silicomanganese alloy production campaign was performed in a 440 kVA, single phase electric furnace in order to establish an overview of the minor- and trace element contents in process input raw materials and their distribution in the resulting primary and secondary products. Samples of the in-going raw materials (manganese ore, coke, quartzite, and high carbon ferromanganese slag) and the out-going products (silicomanganese alloy, silicomanganese slag, and dust) were analyzed by inductively coupled plasma mass spectrometry. The distribution of 51 elements between the product phases was discussed in terms of their boiling temperatures, Gibbs energies of oxidation and activity coefficients of elements in the metal. A thermochemical simulation using the thermochemical software FactSage 7.1 was also carried out in order to model element phase distribution between the alloy, slag, and dust/gas. The correlation between the model and experimental element concentrations in the silicomanganese slag and dust is fair for most elements. However, in the metal phase, fewer elements show good correlation between modeled results and measured experimental concentrations. The discrepancy could be explained by a lack of accurate thermodynamic descriptions for several minor species in the database.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Macro and trace elements in Paracentrotus lividus gonads from South West Atlantic areas

Highlights: • High levels of Pb and Hg in sea urchin gonads collected in open areas. • Studied areas seem to be suitable for the sustainable exploitation of sea urchin. • Levels of toxic elements in gonads were below MLs, not constituting a health risk. Sea urchin represents one of the most valuable seafood product being harvested and explored for their edible part, the gonads or roe. This species is generally considered a sentinel organism for ecotoxicological studies being widely used in monitoring programs to assess coastal aquatic environments quality, because is directly exposed to anthropogenic contaminants in their habitat. In this context, the aim of this study is to evaluate the concentrations of macro (Cl, K, P, Ca, S) and trace (Zn, Br, Fe, Sr, I, Se, Rb, Cu, Cr, Ni, As, iAs, Cd, Pb, Hg) elements in Paracentrotus lividus gonads from three South West Atlantic production areas subjected to distinct environmental and anthropogenic pressures. In all studied areas, the elements profile in sea urchin gonads was Cl > K > P > Ca > S > Zn > Br > Fe > Sr > I > Rb > Cu > Se > Cr > Ni, suggesting an element guide profile with special interest for sea urchin farming development. Concerning toxic elements, the profile was the following: As > Cd > Pb > Hg > iAs. The results evidenced higher levels of Pb and Hg in open areas. Distinct area characteristics and anthropogenic pressures of production areas evidence the importance of biomonitoring contaminants, particularly toxic elements. In general, the levels of these elements were below maximum levels in foodstuffs (MLs) which pose a minimal health risk to consumers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Elemental mercury neurotoxicity and clinical recovery of function: A review of findings, and implications for occupational health

Highlights: • Substantial human studies, both acute and chronic, are available for evaluation. • Elemental mercury induced toxicity often displays substantial recovery. • Numerous examples fail to show full recovery from elemental mercury toxicity. • Recovery from elemental mercury toxicity is affected by age and endpoint. • Few animal studies have been directed to elemental mercury toxicity recovery. This paper assessed approximately 30 studies, mostly involving occupationally exposed subjects, concerning the extent to which those who developed elemental mercury (Hg)-induced central and/or peripheral neurotoxicities from chronic or acute exposures recover functionality and/or performance. While some recovery occurred in the vast majority of cases, the extent of such recoveries varied considerably by individual and endpoint. Factors accounting for the extensive inter-individual variation in toxicity and recovery were not specifically assessed such as age, gender, diet, environmental enrichment, chelation strategies and dose-rate. While the data indicate that psychomotor endpoints often show substantial and relatively rapid (i.e., 2–6 months) recovery and that neuropsychological endpoints display slower and less complete recovery, generalizations are difficult due to highly variable study designs, use of different endpoints measured between studies, different Hg exposures based on blood/urine concentrations and Hg dose-rates, the poor capacity for replicating findings due to the unpredictable/episodic nature of harmful exposures to elemental Hg, and the inconsistency of the initiation of studies after induced toxicities and the differing periods of follow up during recovery periods. Finally, there is strikingly limited animal model literature on the topic of recovery/reversibility of elemental Hg toxicity, a factor which significantly contributes to the overall marked uncertainties for predicting the rate and magnitude of recovery and the factors that affect it.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Elements distribution and deformation features of a 4.5% Re nickel-based single crystal superalloy during creep at high temperature

Highlights: • Atom probe is used to investigate the element concentration changes in γ and γ' phase during creep. • Mo, W and Re diffuse from γ' to γ phase and enrich in γ/γ' interface during high temperature creep. • Super-dislocations in γ' phase may cross-slip from {111} to {100} plane due to the elements diffusions. • Dislocations shearing into γ' phase may decompose into K-W locks plus APB due to the refractory elements enrichment. - Abstract: By means of creep property measurement, microstructure observation and atom probe tomography, the elements distribution and deformation features of a 4.5% Re nickel-based single crystal superalloy during creep are investigated. Results show that after fully heat treated, the elements Al and Ta are mainly distributed in γ′ phase of alloy. After the alloy is crept up to fracture at 1100 °C/137 MPa, the change of the elements distributing in γ and γ′ phases occurs, wherein, the concentration decrement of the elements Al and Cr in γ′ and γ phases is attributed to their oxidation which may consume the ones. Moreover, some of the atoms Re, W and Mo dissolving in γ′ phase are repelled into γ matrix to reduce its internal energy. And the peak concentration of the atoms Re and W appears in the γ phase near the transition region, the atoms Re, W in the peak region cause the lattice distortion to increase the resistance of dislocations motion, which may improve the creep resistance of alloy. In the later stage of creep, dislocations shearing into the rafted γ′ phase may cross-slip from {111} to {100} plane to form the configuration of K-W locks, which may restrain the slipping of dislocations to improve the creep resistance of alloy. Wherein, the atom Re with lower diffusion coefficient may delay the dislocations in K-W locks for slipping and cross-slipping, which is thought to be the main reason of the K-W locks keeping in 4.5%Re alloy during creep at 1100 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Servomotor-driven leveling elements for machine tool frame-to-floor alignment

This paper presents the results of aligning the frame to concrete floor of a large 5-axis machine tool by leveling element adjustments using servomotors instead of manual operation. The machine tool leveling elements used in this study are mechanical devices that attach the machine tool frame to the concrete foundation. These leveling elements are also adjustable so that each location along the machine tool can be uniquely adjusted such that the geometric errors of the frame are minimized, and the accuracy of the machine tool is improved. Off-the-shelf servomotors and connection equipment were installed at each of 12 leveling element locations for a precision 5-axis machine tool at Oak Ridge National Laboratory. The servomotors allow a technician to align the machine tool frame remotely, instead of crawling under the machine tool to iteratively manually adjust each of the 12 leveling elements. The open-loop servomotor-leveling element system design is presented in this paper as well as machine tool frame alignment results. The servomotor system significantly reduces leveling element adjustment time, eliminates the need for under-machine access, reduces technician physical strain, and significantly improves the adjustment repeatability.

Honeycutt, Andrew [ORNL]↗
DOE OSTI2024

Efficient Parameterization of Density Functional Tight-Binding for 5 f -Elements: A Th–O Case Study

Density functional tight binding (DFTB) models for f-element species are challenging to parametrize owing to the large number of adjustable parameters. The explicit optimization of the terms entering the semiempirical DFTB Hamiltonian related to f orbitals is crucial to generating a reliable parametrization for f-block elements, because they play import roles in bonding interactions. However, since the number of parameters grows quadratically with the number of orbitals, the computational cost for parameter optimization is much more expensive for the f-elements than for the main group elements. In this work we present a set of efficient approaches for mitigating the hurdle imposed by the large size of the parameter space. A novel group-by-orbital correction functions for two-center bond integrals was developed. With this approach the number of parameters is reduced, and it grows linearly with the number of elements, maintaining the accuracy and the number of parameters, in the case of f elements, by more than 40%. The parameter optimization step was accelerated by means of the mini-batch BFGS method. This method allows parameter optimizations with much larger training sets than other single batch methods. A stochastic optimizer was employed that helped overcome shallow local minima in the objective function. The proposed algorithm was used to parametrize the DFTB Hamiltonian for the Th–O system, which was subsequently applied to the study of ThO 2 nanoparticles. The training set consisted of 6322 unique structures, which is barely feasible with conventional optimization methods. The optimized parameter set, LANL-ThO, displays good agreement with DFT-calculated properties such as energies, forces, and structures for both clusters and bulk ThO 2 . Benefiting from the fewer number of parameters and lower computational costs for objective function evaluations, this new approach shows its potential applications in DFTB parametrization for elements with high angular momentum, which present a challenge to conventional methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Actinide Elemental Ratios of Spent Nuclear Fuel Samples by Resonance Ionization Mass Spectrometry

While resonance ionization mass spectrometry (RIMS) has demonstrated utility in measuring isotopic compositions of elements in complex matrices without the need for chemical separation to remove isobaric interferences, it has had limited application in measuring elemental compositions. The ability to determine elemental compositions via an in situ method like RIMS would be an exceptional asset in spent nuclear fuel analysis, where they are important in assessing reactor histories and whose chemical separation presents a radiological hazard. However, quantitative elemental analysis by RIMS requires special considerations because each element is ionized by its own set of lasers tuned to element specific resonant ionization wavelengths. We present the first comprehensive study of measuring elemental ratios by RIMS in spent nuclear fuel. All actinides produced by neutron capture are enhanced significantly radially from the center to the edge of a fuel pellet. This edge effect is not readily accessible by conventional bulk measurements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Dual reactor for in situ/operando fluorescent mode XAS studies of sample containing low-concentration 3d or 5d metal elements

Transition metal elements are the most important elements of heterogeneous catalysts used for chemical and energy transformations. Many of these catalysts are active at a temperature higher than 400 °C. For a catalyst containing a 3d or 5d metal element with a low concentration, typically their released fluorescence upon the K-edge or L-edge adsorption of X-rays is collected for the analysis of chemical and coordination environments of these elements. However, it is challenging to perform in situ/operando X-ray absorption spectroscopy (XAS) studies of elements of low-energy absorption edges at a low concentration in a catalyst during catalysis at a temperature higher than about 450 °C. Here a unique reaction system consisting two reactors, called a dual reactor system, was designed for performing in situ or operando XAS studies of these elements of low-energy absorption edges in a catalyst at a low concentration during catalysis at a temperature higher than 450 °C in a fluorescent mode. This dual-reactor system contains a quartz reactor for preforming high-temperature catalysis up to 950 °C and a Kapton reactor remaining at a temperature up to 450 °C for collecting data in the same gas of catalysis. With this dual reactor, chemical and coordination environments of low-concentration metal elements with low-energy absorption edges such as the K-edge of 3d metals including Ti, V, Cr, Mn, Fe, Co, Ni, and Cu and L edge of 5d metals including W, Re, Os, Ir, Pt, and Au can be examined through first performing catalysis at a temperature higher than 450 °C in the quartz reactor and then immediately flipping the catalyst in the same gas flow to the Kapton reactor remained up to 450 °C to collect data. The capability of this dual reactor was demonstrated by tracking the Mn K-edge of the MnO x /Na 2 WO 4 catalyst during activation in the temperature range of 300-900 °C and catalysis at 850 °C.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Imaging the structural organization of chemical elements in growth cones of developing hippocampal neurons

Abstract During neurodevelopment, neurons form growth cones, F-actin rich extensions located at the distal end of the neurites. Growth cones allow dendrites and axons to build synaptic connections through a process of neurite guidance whose mechanisms have not been fully elucidated. Calcium is an important element in this process by inducing F-actin reorganization. We hypothesized that other biologically active elements might be involved in the growth cone-mediated neurite guidance mechanisms. We performed super resolution and confocal microscopy of F-actin, followed by synchrotron X-ray fluorescence microscopy of phosphorous, sulfur, chlorine, potassium, calcium, iron and zinc on growth cones from primary rat hippocampal neurons. We identified two main patterns of element organization. First, active growth cones presenting an asymmetric distribution of Ca co-localized with the cytoskeleton protein F-actin. In active growth cones, we found that the distributions of P, S, Cl, K, and Zn are correlated with Ca. This correlation is lost in the second pattern, quiescent growth cones, exhibiting a spread elemental distribution. These results suggest that Ca is not the only element required in the F-actin rich active regions of growth cones. In addition, highly concentrated Fe spots of submicrometer size were observed in calcium-rich areas of active growth cones. These results reveal the need for biological active elements in growth cones during neural development and may help explain why early life deficiencies of elements, such as Fe or Zn, induce learning and memory deficits in children.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Effects of alloying elements on the formation of < c >-component loops in Zr alloy Excel under heavy ion irradiation.

We report here the microstructural changes occurring in the zirconium alloy Excel (Zr-3.5 wt% Sn-0.8Nb-0.8Mo-0.2Fe) during heavy ion irradiation. In situ irradiation experiments were conducted at reactor operating temperatures on two Zr Excel alloy microstructures with different states of alloying elements, with the states achieved by different solution heat treatments. In the first case, the alloying elements were mostly concentrated in the beta (beta) phase, whereas, in the second case, large Zr-3(Mo,Nb,Fe)(4) secondary phase precipitates (SPPs) were grown in the alpha (alpha) phase by long term aging. The heavy ion induced damage and resultant compositional changes were examined using transmission electron microscopy (TEM) in combination with scanning transmission electron microscope (STEM)-energy dispersive x-ray spectroscopy (EDS) mapping. Significant differences were seen in microstructural evolution between the two different microstructures that were irradiated under similar conditions. Nucleation and growth of < c >-component loops and their dependence on the alloying elements are a major focus of the current investigation. It was observed that the < c >-component loops nucleate readily at 100, 300, and 400 degrees C after a threshold incubation dose (TID), which varies with irradiation temperature and the state of alloying elements. It was found that the TID for the formation of < c >-component loops increases with decrease in irradiation temperature. Alloying elements that are present in the form of SPPs increase the TID compared to when they are in the beta phase solid solution. Dose and temperature dependence of loop size and density are presented. Radiation induced redistribution and clustering of alloying elements (Sn, Mo, and Fe) have been observed and related to the formation of < c >-component loops. It has been shown that at the higher temperature tests, irradiation induced dissolution of precipitates occurs whereas irradiation induced amorphization occurs at 100 degrees C. Furthermore, dose and temperature seem to be the main factors governing the dissolution of SPPs and redistribution of alloying elements, which in turn controls the nucleation and growth of < c >-component loops. The correlation between the microstructural evolution and microchemistry has been found by EDS and is discussed in detail.

Idrees, Yasir↗
DOE OSTI2015

Proceedings of RIKEN BNL Research Center Workshop: Multi-Hadron and Nonlocal Matrix Elements in Lattice QCD (Volume 120)

Nonperturbative QCD calculations of hadronic matrix elements are needed to understand the structure of the matter in our universe and to search for physics beyond the Standard Model. Numerical lattice gauge theory is uniquely suited for this task and has reached a remarkable level of precision. However, the types of observables that are accessible in a straightforward way are limited because lattice calculations are performed with imaginary time. Traditionally, lattice QCD determinations of hadronic matrix elements have been restricted to situations with at most one stable hadron in the initial and final states, and with a single insertion of a local current. This situation has been changing recently thanks to theoretical breakthroughs and pioneering numerical studies of new observables. At this workshop, the latest developments concerning multi-hadron systems and nonlocal matrix elements in lattice QCD were discussed: • Liischer's quantization condition relates the energy spectrum of two interacting particles in a finite volume to the scattering phase shifts. At this workshop, generalizations of Liischer's quantization condition to three-particle systems, and to two-particle systems with long-range QED interactions were presented. • Advanced numerical lattice QCD studies of hadronic resonances using the Liischer method were shown, including coupled-channel scattering and near-threshold resonances. • The Lellouch-Liischer formula relates two-hadron matrix elements computed in a finite volume to the infinite-volume matrix elements. This workshop included presentations of the latest numerical lattice QCD calculations ofthe nonleptonic weak decay K ® tl tl, as well as new theoretical results extending the Lellouch-Liischer formula to general multichannel 1 ® 2 transition matrix elements. • Novel methods allowing the direct calculation of parton distribution functions in lattice QCD were discussed, and a one-loop calculation of the lattice-to-continuum matching required for these methods was presented. • Lattice QCD calculations of nonlocal matrix elements relevant for rare kaon decays and for the Kl-Ks mass difference were shown. The inclusion of QED corrections in weak decays was discussed. Results from a new method for computing the hadronic light-by-light contribution to the muon anomalous magnetic moment were shown. • • Calculations of the binding energies and magnetic moments of light nuclei directly from lattice QCD were presented. The theoretical foundations of a potential-based method for studying multihadron interactions on the lattice were discussed, and an application of this method to charmed tetraquarks was shown.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗