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DOE OSTI2026

Model Parameter Development for Complex Materials: Species-Specific Diffusion Barriers in 316 Stainless Steel from Systematic DFT Calculations

Vacancy-mediated diffusion barriers in 316 stainless steel have been systematically calculated using density functional theory to provide essential parameters for mesoscale microstructure evolution models. A statistical sampling approach employing 210 nudged elastic band calculations across multiple special quasi-random structures captures the effects of local chemical environments in this concentrated alloy. The computational methodology addresses challenges specific to chemically disordered systems, including proper magnetic treatment throughout multi-step calculations and validation against experimental structural properties. The calculated activation barriers reveal clear species-dependent diffusion behavior with the hierarchy Ni >> Fe ˜ Cr >> Mo. Nickel exhibits the highest barriers (0.74–1.31 eV, mean 1.045 eV), confirming its role as the slowest-diffusing major component. Iron and chromium show similar moderate barriers averaging 0.587 eV and 0.522 eV, respectively. Remarkably, molybdenum demonstrates exceptionally low barriers (0.12–0.28 eV, mean 0.194 eV), suggesting much higher mobility than previously recognized and potentially significant implications for precipitation kinetics and microstructure evolution. The barrier ranges remain consistent across different 316 SS compositions, supporting parameter transferability for modeling applications. The overall mean barrier of 0.64 eV provides a practical approximation for phase field simulations, while species-specific values enable detailed treatments of diffusion-controlled processes. This systematic approach establishes a validated framework for generating diffusion parameters in other concentrated alloys where experimental data are limited, while providing the first systematic set of species-specific barriers for predictive modeling of 316 stainless steel microstructure evolution.

36 MATERIALS SCIENCE↗

NASA NTRS1972

Real-air data reduction procedures based on flow parameters measured in the test section of supersonic and hypersonic facilities

Data-reduction procedures for determining free stream and post-normal shock kinetic and thermodynamic quantities are derived. These procedures are applicable to imperfect real air flows in thermochemical equilibrium for temperatures to 15 000 K and a range of pressures from 0.25 N/sq m to 1 GN/sq m. Although derived primarily to meet the immediate needs of the 6-inch expansion tube, these procedures are applicable to any supersonic or hypersonic test facility where combinations of three of the following flow parameters are measured in the test section: (1) Stagnation pressure behind normal shock; (2) freestream static pressure; (3) stagnation point heat transfer rate; (4) free stream velocity; (5) stagnation density behind normal shock; and (6) free stream density. Limitations of the nine procedures and uncertainties in calculated flow quantities corresponding to uncertainties in measured input data are discussed. A listing of the computer program is presented, along with a description of the inputs required and a sample of the data printout.

Miller, C. G., III↗

DOE OSTI2010

Assessment of neutron skyshine near unmodified Accumulator Debuncher storage rings under Mu2e operational conditions

Preliminary plans for providing the proton beam needed by the proposed Mu2e experiment at Fermilab will require the transport of 8 GeV protons to the Accumulator/Debuncher where they be processed into an intensity and time structure useful for the experiment. The intensities involved are far greater that those encountered with antiprotons of the same kinetic energy in the same beam enclosures under Tevatron Collider operational conditions, the operating parameters for which the physical facilities of the Antiproton Source were designed. This note explores some important ramifications of the proposed operation for radiation safety and demonstrates the need for extensive modifications of significant portions of the shielding of the Accumulator Debuncher storage rings; notably that underneath the AP Service Buildings AP10, AP30, and AP50. While existing shielding is adequate for the current operating mode of the Accumulator/Debuncher as part of the Antiproton Source used in the Tevatron Collider program, without significant modifications of the shielding configuration in the Accumulator/Debuncher region and/or beam loss control systems far more effective than seen in most applications at Fermilab, the proposed operational mode for Mu2e is not viable for the following reasons: 1. Due to skyshine alone, under normal operational conditions large areas of the Fermilab site would be exposed to unacceptable levels of radiation where most of the Laboratory workforce and some members of the general public who regularly visit Fermilab would receive measurable doses annually, contrary to workforce, public, and DOE expectations concerning the As Low as Reasonably Achievable (ALARA) principle. 2. Under normal operational conditions, a sizeable region of the Fermilab site would also require fencing due to skyshine. The size of the areas involved would likely invite public inquiry about the significant and visible enlargement of Fermilab's posted radiological areas. 3. There would be aesthetics questions about the employment of so much new fencing on the Fermilab site. 4. The assumption of only 1.0% 'normal condition' beam losses over the three locations is regarded as being extremely optimistic. Thus, it is evident that it is necessary to pursue shielding improvements to support viable operation of the Mu2e experiment.

43 PARTICLE ACCELERATORS↗

DOE OSTI2012

The role of carboxylic acids in TALSQueak separations

Recent reports have indicated TALSPEAK-type separations chemistry can be improved through the replacement of bis-2-ethyl(hexyl) phosphoric acid (HDEHP) and diethylenetriamine-N,N,N,N,N-pentaacetic acid (DTPA) with the weaker reagents 2-ethyl(hexyl) phosphonic acid mono-2-ethylhexyl ester (HEH[EHP]) and N-(2-hydroxyethyl)ethylenediamine-N,N',N'-triacetic acid (HEDTA), respectively. This modified TALSPEAK has been provided with an adjusted acronym of TALSQueak (Trivalent Actinide Lanthanide Separation using Quicker Extractants and Aqueous Komplexes). Among several benefits, TALSQueak chemistry provides more rapid phase transfer kinetics, is less reliant on carboxylic acids to mediate lanthanide extraction and allows a simplified thermodynamic description of the separations process that generally requires only parameters available in the literature to describe metal transfer. This manuscript focuses on the role of carboxylic acids in aqueous ternary (M-HEDTA-carboxylate) complexes, americium/lanthanide separations, and extraction kinetics. Spectrophotometry (UV-vis) of the Nd hypersensitive band indicates the presence of aqueous ternary species (K111 = 1.83 {+-} 0.01 at 1.0 M ionic strength, Nd(HEDTA) + Lac <-> Nd(HEDTA)Lac). Varying the carboxylic acid does not have a significant impact on Ln/Am separations or extraction kinetics. TALSqueak separations come to equilibrium in five minutes at the conventional operational pH of 3.6 using only 0.1 M total lactate or citrate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Scale Separation Effects on Simulations of Plasma Turbulence

Abstract Understanding plasma turbulence requires a synthesis of experiments, observations, theory, and simulations. In the case of kinetic plasmas such as the solar wind, the lack of collisions renders the fluid closures such as viscosity meaningless and one needs to resort to higher-order fluid models or kinetic models. Typically, the computational expense in such models is managed by simulating artificial values of certain parameters such as the ratio of the Alfvén speed to the speed of light ( v A / c ) or the relative mass ratio of ions and electrons ( m i / m e ). Although, typically care is taken to use values as close as possible to realistic values within the computational constraints, these artificial values could potentially introduce unphysical effects. These unphysical effects could be significant at sub-ion scales, where kinetic effects are the most important. In this paper, we use the 10-moment fluid model in the Gkeyll framework to perform controlled numerical experiments, systematically varying the ion–electron mass ratio from a small value down to the realistic proton–electron mass ratio. We show that the unphysical mass ratio has a significant effect on the kinetic range dynamics as well as the heating of both plasma species. The dissipative process for both ions and electrons becomes more compressive in nature, although the ions remain nearly incompressible in all cases. The electrons move from being dominated by incompressive viscous-like heating/dissipation to very compressive heating/dissipation dominated by compressions/rarefactions. While the heating change is significant for the electrons, a mass ratio of m i / m e ∼ 250 captures the asymptotic behavior of electron heating.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

Electromigration kinetics and critical current of Pb-free interconnects

Electromigration kinetics of Pb-free solder bump interconnects have been studied using a single bump parameter sweep technique. By removing bump to bump variations in structure, texture, and composition, the single bump sweep technique has provided both activation energy and power exponents that reflect atomic migration and interface reactions with fewer samples, shorter stress time, and better statistics than standard failure testing procedures. Contact metallurgies based on Cu and Ni have been studied. Critical current, which corresponds to the Blech limit, was found to exist in the Ni metallurgy, but not in the Cu metallurgy. A temperature dependence of critical current was also observed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Preferential adsorption of noble gases in zeolitic tuff with variable saturation: A modeling study of counter-intuitive diffusive-adsorptive behavior

Noble gas transport through geologic media has important applications in the prediction and characterization of measured gas signatures related to underground nuclear explosions (UNEs). Retarding processes such as adsorption can cause significant species fractionation of radionuclide gases, which has implications for measured and predicted signatures used to distinguish radioxenon originating from civilian nuclear facilities or from UNEs. Accounting for the effects of variable water saturation in geologic media on tracer transport is one of the most challenging aspects of modeling gas transport because there is no unifying relationship for the associated tortuosity changes between different rock types, and reactive transport processes such as adsorption that are affected by the presence of water likewise behave differently between gas species. In this study, we perform numerical diffusive-adsorptive transport simulations to estimate gas transport parameters associated with bench-scale laboratory diffusion cell experiments measuring breakthrough in zeolitic and non-zeolitic rocks for a gaseous mixture of xenon, krypton, and SF 6 at varying degrees of water saturation (S w ). Counter-intuitive transport behavior was observed in the zeolitic rock experiments whereby breakthrough concentrations were significantly higher when the core was partially saturated (S w = 17 %) than under dry (S w = 0 %) conditions. Breakthrough of xenon was especially retarded in the dry core – likely due to comparatively high affinity of xenon for zeolitic adsorption sites – and estimated effective diffusion coefficients for all gases were approximately an order of magnitude lower than what is predicted by porosity-tortuosity models. We propose the counter-intuitive behavior observed is because water infiltration of zeolite nanopores reduces both the adsorptive capacity of the rock and the tortuosity of connected flow paths. We developed a two-site competitive kinetic Langmuir adsorption reaction for the porous media transport simulator in order to constrain transport parameters within zeolitic tuff, where differential adsorption to zeolite and non-zeolite pores was observed. We determined that liquid saturation-dependent diffusive-adsorptive transport is affected by subtle and at times competing processes that are specific to different gases, which have a significant overall influence on effective transport parameters.

58 GEOSCIENCES↗

DOE OSTI2015

Generalized gas-solid adsorption modeling: Single-component equilibria

Over the last several decades, modeling of gas–solid adsorption at equilibrium has generally been accomplished through the use of isotherms such as the Freundlich, Langmuir, Tóth, and other similar models. While these models are relatively easy to adapt for describing experimental data, their simplicity limits their generality to be used with many different sets of data. This limitation forces engineers and scientists to test each different model in order to evaluate which one can best describe their data. Additionally, the parameters of these models all have a different physical interpretation, which may have an effect on how they can be further extended into kinetic, thermodynamic, and/or mass transfer models for engineering applications. Therefore, it is paramount to adopt not only a more general isotherm model, but also a concise methodology to reliably optimize for and obtain the parameters of that model. A model of particular interest is the Generalized Statistical Thermodynamic Adsorption (GSTA) isotherm. The GSTA isotherm has enormous flexibility, which could potentially be used to describe a variety of different adsorption systems, but utilizing this model can be fairly difficult due to that flexibility. To circumvent this complication, a comprehensive methodology and computer code has been developed that can perform a full equilibrium analysis of adsorption data for any gas-solid system using the GSTA model. The code has been developed in C/C++ and utilizes a Levenberg–Marquardt’s algorithm to handle the non-linear optimization of the model parameters. Since the GSTA model has an adjustable number of parameters, the code iteratively goes through all number of plausible parameters for each data set and then returns the best solution based on a set of scrutiny criteria. Data sets at different temperatures are analyzed serially and then linear correlations with temperature are made for the parameters of the model. The end result is a full set of optimal GSTA parameters, both dimensional and non-dimensional, as well as the corresponding thermodynamic parameters necessary to predict the behavior of the system at temperatures for which data were not available. It will be shown that this code, utilizing the GSTA model, was able to describe a wide variety of gas-solid adsorption systems at equilibrium.In addition, a physical interpretation of these results will be provided, as well as an alternate derivation of the GSTA model, which intends to reaffirm the physical meaning.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Magnetically driven coupling in relativistic radiation-mediated shocks

ABSTRACT The radiation drag in photon-rich environments of cosmic explosions can seed kinetic instabilities by inducing velocity spreads between relativistically streaming plasma components. Such microturbulence is likely imprinted on the breakout signals of radiation-mediated shocks. However, large-scale, transverse magnetic fields in the deceleration region of the shock transition can suppress the dominant kinetic instabilities by preventing the development of velocity separations between electron–positron pairs and a heavy ion species. We use a 1D five-fluid radiative transfer code to generate self-consistent profiles of the radiation drag force and plasma composition in the deceleration region. For increasing magnetization, our models predict rapidly growing pair multiplicities and a substantial radiative drag developing self-similarly throughout the deceleration region. We extract the critical magnetization parameter σc, determining the limiting magnetic field strength at which a three-species plasma can develop kinetic instabilities before reaching the isotropized downstream. For a relativistic, single ion plasma drifting with γu = 10 in the upstream of a relativistic radiation-mediated shock, we find the threshold σc ≈ 10−7 for the onset of microturbulence. Suppression of plasma instabilities in the case of multi-ion composition would likely require much higher values of σc. Identifying high-energy signatures of microturbulence in shock breakout signals and combining them with the magnetization limits provided in this work will allow a deeper understanding of the magnetic environment of cosmic explosions like supernovae, gamma-ray bursts, and neutron star binary mergers.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Development of molecular dynamics potential for uranium silicide fuels

The use of uranium-silicide (U-Si) in place of uranium dioxide (UO{sub 2}) is one of the promising concepts being proposed to increase the accident tolerance of nuclear fuels for light water reactors. First-principles based density functional theory (DFT) electronic structure calculations may provide the most reliable information. However, it is probably not possible to obtain kinetic information such as amorphization under irradiation directly from DFT simulations due to size and time limitations. Thus, a more feasible way may be to employ molecular dynamics (MD) simulation. Unfortunately, so far no MD potential is available for U-Si to discover the underlying mechanisms. Here, we present our recent progress in developing a U-Si potential. The development is based on the Tersoff type potentials for single element U and Si. The Si potential is taken from the literature and a Tersoff type U potential is developed in this project. With the primary focus on the U{sub 3}Si{sub 2} phase, some other U-Si systems such as U{sub 3}Si are also included as a test of the transferability of the potentials for binary U-Si phases. Based on the potentials for unary U and Si, two sets of parameters for the binary U-Si system are developed using the Tersoff mixing rules and the cross-term fitting, respectively. The cross-term potential is found to give better results on the enthalpy of formation, lattice constants and elastic constants than those produced by the Tersoff mixing potential, with the reference data taken from either experiments or DFT calculations. In particular, the results on the formation enthalpy and lattice constants for the U{sub 3}Si{sub 2} phase and lattice constants for the high temperature U{sub 3}Si (h-U{sub 3}Si) phase generated by the cross-term potential agree well with experimental data. Reasonable agreements are also reached on the elastic constants of U{sub 3}Si{sub 2}, on the formation enthalpy for the low temperature U{sub 3}Si (m-U{sub 3}Si) and h-U{sub 3}Si phases, and on the lattice constants of m-U{sub 3}Si phase. All these phases are predicted to be mechanically stable. The unary U potential is also tested for three metallic U phases (α, β, γ). The potential is found capable to predict the cohesive energies well against experimental data for all three phases. It matches reasonably with previous experiments on the lattice constants and elastic constants of αU. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Accelerated carbonation using municipal solid waste incinerator bottom ash and cold-rolling wastewater: Performance evaluation and reaction kinetics

Highlights: • Carbonation was performed using CO{sub 2}, wastewater and bottom ash in a slurry reactor. • A maximum capture capacity of 102 g CO{sub 2} per kg BA was achieved at mild conditions. • A maximum carbonation conversion of MSWI-BA was predicted to be 95% by RSM. • The CO{sub 2} emission from Bali incinerator could be expected to reduce by 6480 ton/y. • The process energy consumption per ton CO{sub 2} captured was estimated to be 180 kW h. - Abstract: Accelerated carbonation of alkaline wastes including municipal solid waste incinerator bottom ash (MSWI-BA) and the cold-rolling wastewater (CRW) was investigated for carbon dioxide (CO{sub 2}) fixation under different operating conditions, i.e., reaction time, CO{sub 2} concentration, liquid-to-solid ratio, particle size, and CO{sub 2} flow rate. The MSWI-BA before and after carbonation process were analyzed by the thermogravimetry and differential scanning calorimetry, X-ray diffraction, and scanning electron microscopy equipped with energy dispersive X-ray spectroscopy. The MSWI-BA exhibits a high carbonation conversion of 90.7%, corresponding to a CO{sub 2} fixation capacity of 102 g per kg of ash. Meanwhile, the carbonation kinetics was evaluated by the shrinking core model. In addition, the effect of different operating parameters on carbonation conversion of MSWI-BA was statistically evaluated by response surface methodology (RSM) using experimental data to predict the maximum carbonation conversion. Furthermore, the amount of CO{sub 2} reduction and energy consumption for operating the proposed process in refuse incinerator were estimated. Capsule abstract: CO{sub 2} fixation process by alkaline wastes including bottom ash and cold-rolling wastewater was developed, which should be a viable method due to high conversion.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2014

Limitations of bootstrap current models

We assess the accuracy and limitations of two analytic models of the tokamak bootstrap current: (1) the well-known Sauter model and (2) a recent modification of the Sauter model by Koh et al. For this study, we use simulations from the first-principles kinetic code NEO as the baseline to which the models are compared. Tests are performed using both theoretical parameter scans as well as core- to-edge scans of real DIII-D and NSTX plasma profiles. The effects of extreme aspect ratio, large impurity fraction, energetic particles, and high collisionality are studied. In particular, the error in neglecting cross-species collisional coupling – an approximation inherent to both analytic models – is quantified. Moreover, the implications of the corrections from kinetic NEO simulations on MHD equilibrium reconstructions is studied via integrated modeling with kinetic EFIT.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2011

TChem

The TChem toolkit is a software library that enables numerical simulations using complex chemistry and facilitates the analysis of detailed kinetic models. The toolkit provide capabilities for thermodynamic properties based on NASA polynomials and species production and consumption rates. It incorporates methods that can selectively modify reaction parameters for sensitivity analysis and uncertainty quantification. The library also contains several functions that provide analytically computed Jacobian matrices necessary for the efficient time advancement and analysis of detailed kinetic models.

Source record↗

DOE OSTI2011

TChem

Source record↗

DOE OSTI2019

Application of Novel Adsorbent Prepared by Mucor hiemalis Biomass Impregnated with Calcium Alginate for Removal of Sr{sup 2+} from Aqueous Solutions

In this research, a novel biosorbent was prepared by Mucor hiemalis biomass combined with calcium alginate (Mucor hiemalis/Alg-Ca). The dead biomass was entrapped into alginate gel by curing method in the presence of Ca{sup 2+} ions. The synthesized biosorbent characterized by XRD, EDAX, BET, FTIR, and SEM techniques was used for removal of Sr{sup 2+} from aquatic streams under various experimental conditions and the optimized adsorption capacity of 140 mg g{sup −1} was obtained. The selectivity of the adsorbent towards Sr{sup 2+} studied in the presence of Na{sup +}, Cs{sup +}, Ca{sup 2+} and Mg{sup 2+} was reasonably high. The adsorption process was kinetically fast and the equilibrium was established within 60 min, and followed the pseudo-second order kinetics model. The equilibrium data was well described by Langmuir isotherm model. The thermodynamics parameters (∆G°, ∆H° and ∆S°) of the process were determined. Positive ∆H° and negative ∆G° were indicative of the endothermic and spontaneous nature of the adsorption process. Graphical Abstract: .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Metal dissolution from first principles: Potential-dependent kinetics and charge transfer

Metal dissolution and its inverse process are integral to both corrosion and electrodeposition; however, many mechanistic details regarding the dissolution process are challenging to decipher. These include how ion dissolution kinetics and charge transfer are influenced by the competition between metal and solvent interactions under an electrode potential. Here, in this work, we introduce a computational framework based on density functional theory with grand-canonical treatment of electrons to directly predict the potential energy landscape for metal dissolution at a constant potential. Using aluminum as an example, we demonstrate that dissolution kinetics is governed by competing kinetics between two physical processes associated with metal–metal bond breaking and ion-migration within the electrical double layer, respectively. We identify a kinetic transition between regimes dominated by each of these processes and show that this transition depends on the operating electrode potential, among other key factors. It is further found that kinetics and thermodynamics of these processes can be described with a simple, one-parameter Marcus-theory-type model. Beyond offering new understanding of charge transfer during dissolution, our simulation protocol provides a recipe for directly predicting other important quantities in electrochemical reactions from first principles that are difficult to measure, such as the symmetry factor.

36 MATERIALS SCIENCE↗

DOE OSTI2024

In-situ kinetic study of irradiation induced crystallization in amorphous Al 2 O 3

In the last ten years amorphous alumina coatings, deposited by Pulsed Laser Deposition, emerged as potential key enabling technology in the fields of heavy liquid metal fast reactors (lead and lead-bismuth) and fusion. In the former, as coating of the steel fuel cladding and in the latter as multifunctional coating providing a barrier against tritium permeation, steel corrosion and electrical insulation. Nevertheless, a detailed knowledge of the behavior of this thermodynamically metastable material at high temperatures and under neutron irradiation is still unknown. A knowledge gap that is mandatory to fill up for the deployment of this barrier technology. In the present work, we present a first step towards this goal, by the in-situ dynamic observation of the radiation induced crystallization processes of thin films of amorphous Al 2 O 3 , induced by ion-irradiation over an extensive range of temperatures (400-800 °C). The study was performed at the Intermediate Voltage Electron Microscope (IVEM)-Tandem Facility at Argonne National Laboratory. The experimental findings allow to elucidate the dependence of the grain growth on ion dose and temperature. A kinetic approach has been used to derive the process activation energies and other important parameters.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Discrete Thermodynamics

Here, we consider the dependence of velocity probability distribution functions on the finite size of a thermodynamic system. We are motivated by applications to computational fluid dynamics, hence discrete thermodynamics. We then begin by describing a coarsening process that represents geometric renormalization. Then, based only on the requirements of conservation, we demonstrate that the pervasive assumption of local thermodynamic equilibrium is not form invariant. We develop a perturbative correction that restores form invariance to second-order in a small parameter associated with macroscopic gradients. Finally, we interpret the corrections in terms of unresolved kinetic energy and discuss the implications of our results both in theory and as applied to numerical simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗