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DOE OSTI2026

Magnetic Response of Excitons and Excitonic Complexes in Defective Hexyl Ammonium Lead Iodide Self-Assembled Quantum Wells

Correlating the magnetic behavior of low-dimensional semiconductors with the chemistry used to form these excitonic materials remains crucial to the development of devices applied to quantum technologies. In this study, we apply large magnetic fields during the collection of low-temperature photoluminescence (PL) to assess the magnetic properties of excitons in hexyl ammonium lead iodide (HA 2 PbI 4 ) self-assembled quantum wells (SAQWs) formed at liquid−liquid interfaces. The effect of incident laser power and temperature was used to assign lower energy features in these samples’ PL spectra to both excitons trapped at defect sites and trions. Measured peaks shifts allow us to estimate coupling between the applied magnetic fields and the charged defect excitons. Our conclusions are supported by density functional theory calculations on supercells of the proposed defective HA 2 PbI 4 SAQW structure. Additionally, we find an anomalous magnetic response from trion states that resembles the behavior of interacting excitonic complexes in similar, quantum-confined materials at low temperatures. These results highlight the crucial role that chemical conditions can play in the magnetic response of 2D semiconductors applied in quantum technologies.

defect chemistry↗

DOE OSTI2024

Tensile Deformation of DED Graded IN718-René41 Superalloy at 650°C by in-situ Neutron Diffraction and Digital Image Correlation

A compositionally graded material comprised IN718 (718, γ'/γ" strengthened superalloy) and René41 (R41, a medium γ' strengthened superalloy) was fabricated using laser blown-powder directed energy deposition (DED/LB-M). Hot gas path components that require high and low temperature capabilities at different locations may benefit from such graded superalloy, potentially eliminating the use of welded or mechanically joined components and reducing cost. In the present work, microstructure and 650°C tensile behavior of 718-R41 graded superalloy in as-built and heat-treated states are investigated by Digital Image Correlation (DIC), in-situ neutron diffraction, coupled with conventional characterization techniques. The applied heat treatment generates static recrystallization and equiaxed grains in 718 rich compositions, while R41 rich compositions remain partially or un-recrystallized. Yield strengths of 718 and R41 sections in heat-treated state are comparable to wrought forms but the graded compositions show weakness. From neutron experiment, diffraction elastic constants and single crystal elastic constants are calculated, which show small difference between the as-built and heat-treated states and between the γ and γ' phases. Grain-level load transfer from the (220) grains to (200) grains is found to be composition dependent, and qualitatively agrees with DIC measured macroscopic yield strength. Within the (200) grains, the γ/γ' phases deform elastically until the γ phase yields and afterwards the γ' phase takes load from γ phase.

digital image correlation↗

DOE OSTI2020

Spark plasma sintering (SPS) densified U 3 Si 2 pellets: Microstructure control and enhanced mechanical and oxidation properties

Dense U 3 Si 2 pellets with controlled grain structure and enhanced thermal-mechanical and oxidation properties are synthesized with spark plasma sintering (SPS). Microstructure and phase composition of the SPS densified pellets are characterized systematically using SEM, EDS, and XRD. Thermal-mechanical properties and oxidation behavior of the sintered silicide fuel pellets are analyzed by laser flash, indentation, and dynamic thermogravimetric analysis. Dense U 3 Si 2 pellets are consolidated by combining high energy ball milling and rapid sintering by SPS, and the microstructure structures are controlled from micron-sized (~5.7 μm grain size) for conventional silicide to a nanocrystalline matrix with an average grain size of ~280 nm. A dominant phase of distorted U 3 Si 2 was identified with lattice expansion due to residual thermal stress upon SPS consolidation and rapid cooling processes. Both micron-sized and nano-sized pellets show exceptional thermal transport properties, consistent with monolithic silicides reported in literature. The SPS-densified pellets possess simultaneously high hardness and fracture toughness. The SPS-densified silicide pellets also demonstrate exceptional oxidation performance with extended onset oxidation temperature above 500 °C and reduced oxidation kinetics, particularly for nano-sized pellets. A strong strain effect was proposed in which compressive stress in nano-sized pellets enhances the oxidation resistance of silicide fuels, as evidenced by the degradation of oxidation performance upon strain relaxation by isothermal annealing. The correlation among the sintering process – microstructure control – physical properties and fuel behavior is established. A new concept of strain engineering is proposed further properties optimization, enabling the development of potential oxidation and corrosion-resistant silicides with extended performance, the key technological challenge of U 3 Si 2 as the leading concept of accident tolerant fuels.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Crystallization Mechanisms of Poly(vinylidene Fluoride- co -chlorotrifluoroethylene): Nucleation Transitions, Growth Kinetics, and Microstructure Evolution

The crystallization kinetics of FK-800, a commercial semicrystalline copolymer of chlorotrifluoroethylene and vinylidene fluoride (poly(CTFE-co-VDF)), dictate its microstructure and functional performance. Crystallization occurs between the glass transition (T g ≈ 31 °C) and melting point (T m ≈ 110 °C), with grain boundaries playing a key role in applications such as memristors, where they regulate filament growth. This study integrates in situ atomic force microscopy (AFM), grazing-incidence wide-angle X-ray scattering (GIWAXS), and differential scanning calorimetry (DSC) to characterize nucleation, growth, and morphology across the full crystallization window. Hot-stage AFM reveals a transition from homogeneous to heterogeneous nucleation near 45 °C and a shift from reaction-limited to diffusion-limited growth above 60 °C. Kinetics are analyzed using Lauritzen–Hoffman, Turnbull–Fisher, and Avrami models to extract surface free energies and activation barriers. A multiscale modeling framework is developed in which nucleation densities and growth rates measured by AFM are used to reconstruct Avrami kinetics, which are then validated against coverage data, and extrapolated to predict bulk crystallization behavior observed by DSC. GIWAXS confirms a primarily flat-on chain orientation at all temperatures, linking orientation to domain morphology. This integrative approach quantitatively connects nanoscale crystallization dynamics with macroscopic phase evolution, establishing a quantitative framework for modeling crystallization across time, temperature, and length scales.

Crystallization↗

DOE OSTI2024

Bridging molecular-scale interfacial science with continuum-scale models

Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the complexity of reactive interfaces in continuum-scale models is a challenge, leading to oversimplified representations that often fail to predict real-world behavior. This is because these models use fixed parameters derived by averaging across a wide physicochemical range observed at the molecular scale. Recent studies have revealed the stochastic nature of molecular-level surface sites that define a variety of reaction mechanisms, rates, and products even across a single surface. To bridge the molecular knowledge and predictive continuum-scale models, we propose to represent surface properties with probability distributions rather than with discrete constant values derived by averaging across a heterogeneous surface. This conceptual shift in continuum-scale modeling requires exponentially rising computational power. By incorporating our molecular-scale understanding of solid–water interfaces into continuum-scale models we can pave the way for next generation critical technologies and novel environmental solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Unusual electronic transport in (1 - x )Cu 2 Se-( x )CuInSe 2 hierarchical composites

The ability to control the relative density of electronic point defects as well as their energy distribution in semiconductors could afford a systematic modulation of their electronic, optical, and optoelectronic properties. Using a model binary hybrid system Cu 2 Se–CuInSe 2 , we have investigated the correlation between phase composition, microstructure, and electronic transport behavior in the synthesized composites. We found that both Cu 2 Se and CuInSe 2 phases coexist at multiple length scales, ranging from sub-ten nanometer to several micrometers, leading to the formation of a hybrid hierarchical microstructure. Astonishingly, the electronic phase diagram of the (1 - x)Cu 2 Se–(x)CuInSe 2 (15% ≤ x ≤ 100%) hierarchical composites remarkably deviates from the trend normally expected for composites between a heavily doped semiconductor (Cu 2 Se) and a poorly conducting phase (CuInSe 2 ). A sudden 3-fold increase in the electrical conductivity and carrier concentration along with a marginal increase in the carrier mobility is observed for composites at the vicinity of equimolar composition (48% ≤ x ≤ 52%). The carrier concentration increases from ~1.5 × 10 20 cm -3 for the composites with x ≤ 45% to 5.0 × 10 20 cm -3 for x = 50%, and remains constant at 4.5 × 10 20 cm -3 with x value in the range of 52% < x ≤ 90%, then quickly drops to 8 × 10 18 cm -3 for pristine CuInSe 2 phase (x = 100%). The atypical electronic behavior was rationalized in the light of the formation of an inter-band (IB) within the band gap, which arises from the hybridization of native electronic point defects from both Cu 2 Se and CuInSe 2 phases in the resulting hierarchical composites. The result points to a new strategy to modulate the electronic structure of semiconductor composites to maximize interaction and coupling between two fundamentally contrasting properties enabling access to electronic hybrid systems with potential applications as interactive and stimuli-responsive multifunctional materials.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Effect of proton irradiation temperature on persistent photoconductivity in zinc oxide metal-semiconductor-metal ultraviolet photodetectors

The electrical and structural characteristics of 50-nm-thick zinc oxide (ZnO) metal-semiconductor-metal ultraviolet (UV) photodetectors subjected to proton irradiation at different temperatures are reported and compared. The devices were irradiated with 200 keV protons to a fluence of 1016 cm−2. Examination of the x-ray diffraction (XRD) rocking curves indicates a preferred (100) orientation prior to irradiation, with decrease in crystal quality afterward. Additionally, peak shifts in XRD and Raman spectra of the control sample relative to well-known theoretical positions are indicative of tensile strain in the as-deposited ZnO films. Shifts toward theoretical unstrained positions are observed in the irradiated films, which indicates partial relaxation. Raman spectra also indicate increase in oxygen vacancies (VO) and zinc interstitial defects (Zni) compared to the control sample. Additionally, transient photocurrent measurements performed on each sample at different temperatures showed up to 2× increase in photocurrent decay time constants for irradiated samples vs the control. This persistent photoconductive behavior is linked to the activation of electron and hole traps near the surface, and to the desorption and reabsorption of O2 molecules on the ZnO surface under the influence of UV light. Using an Arrhenius model, trap activation energies were extracted and, by comparing with known energies from the literature, the dominant defects contributing to persistent photoconductivity for each irradiation condition were identified. The persistence of differences in photocurrent transients between different samples months after irradiation indicates that the defects introduced by the suppression of thermally activated dynamic annealing processes have a long-term deleterious effect on device performance.

Heuser, Thomas A. (ORCID:0000000225642400)↗

DOE OSTI2024

Scale translation yields insights into gas adsorption under nanoconfinement

This work describes a scale-translating simulation framework to investigate gas adsorption behavior in nanoconfined pores. The framework combines molecular simulations (MSs), equation of state (EoS), and lattice Boltzmann (LB) simulations. MSs reveal the physics of methane adsorption in nano-sized pores, where input values of fugacity coefficients are optimized based on EoS predictions. Then, an LB free-energy model, which incorporates a viral EoS, upscales intermolecular forces and estimates adsorption behavior via a proposed fluid–wall interaction model. Armed with the values of the LB interaction parameter as a function of pressure, the LB model is used to predict fluid behavior in irregular nanopores, and the results are validated against reference MS data. The LB model is then used to study adsorption behavior at a continuum scale in representative organic shale nanopores based on finely characterized Vaca Muerta shale samples. Furthermore, the results show that methane adsorption could significantly increase contained fluids by 10%–25% in pores smaller than 20 nm. However, in larger pores (40 nm to 90 nm), adsorption's impact diminishes to 2%–3%, suggesting sorption's negligible role beyond a 40 nm pore size.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Ab Initio Insights to Metal Passivation: Diffusion and Defect Formation in Amorphous Zirconia and Alumina

Metal passivation refers to the formation of protective oxide films on metals, which shield them from further corrosion and oxidation, playing a crucial role in maintaining their stability. The mesoscopic Point Defect Model has successfully predicted passivity as a steady state process where oxide growth from oxygen vacancies at the metal/film interface competes with oxide dissolution at the film/environment interface. In this work, informed by the Point Defect Model parameters, we use first-principles calculations to calculate defect formation and atomic diffusion in amorphous materials and correlate these descriptors with the behavior and growth of the oxide film. Focusing on amorphous zirconia and alumina, we demonstrate that defect formation energies exhibit significant variability in amorphous systems. In alumina, vacancies dominate, with cation and anion vacancies occurring at comparable concentrations. Diffusion calculations for stoichiometric amorphous alumina and zirconia, as well as oxygen-deficient zirconia, reveal faster diffusion in the oxygen-deficient case, highlighting the impact of defects on transport. Comparison of calculated self-diffusion coefficients for the dominant defect species with experimentally measured oxide thicknesses shows a clear correlation, suggesting that first-principles-derived diffusivity information can serve as a key descriptor for surface passivation film growth.

Farnell, Mackinzie S. [University of California, B↗

DOE OSTI2026

SANDWake3D

SAND2026-23958O SANDWake3D models atmospheric surface layers and turbine wakes using a 3D parabolic RANS solver. This Python-based tool uses an efficient method to simulate wakes, capturing complex wake behaviors such as wind shear, veer, and atmospheric stratification, naturally. It has been calibrated and validated against higher-fidelity large eddy simulations (LES), providing reliable results for wind energy and atmospheric research applications. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

SciDAC↗

DOE OSTI2020

Improvements to CTF Code Verification and Unit Testing (FY2020)

In 2010, the U.S. Department of Energy created its first Energy Innovation Hub, which focuses on improving Light Water Reactors (LWRs) through Modeling and Simulation. This hub, named the Consortium for the Advanced Simulation of LWRs (CASL), attempts to characterize and understand LWR behavior under normal operating conditions and use any gained insights to improve their efficiency. In collaboration with North Carolina State University (NCSU), CASL has worked extensively on the thermal-hydraulic subchannel code Coolant Boiling in Rod Arrays—Three Field (COBRA-TF). The NCSU/CASL version of COBRA-TF has been rebranded as CTF. This document focuses on code verification test problems that ensure CTF converges to the correct answer for the intended application. The suite of code verification tests are mapped to the underlying conservation equations of CTF, and significant gaps are addressed. Convergence behavior and numerical errors are quantified for each of the tests. Tests that converge at the correct rate to the corresponding analytic solution are incorporated into the CTF automated regression suite. A new verification utility is created for this purpose, which enables code verification by generalizing the process. For problems that do not behave correctly, the results are reported but the problem is not included in the regression suite. In addition to verification studies, this document also quantifies the existing tests of constitutive models. A few existing gaps are addressed by adding new unit tests.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

FY20 Improvements to CTF Code Verification and Unit Testing

In 2010, the U.S. Department of Energy created its first Energy Innovation Hub, which focuses on improving Light Water Reactors (LWRs) through Modeling and Simulation. This hub, named the Consortium for the Advanced Simulation of LWRs (CASL), attempts to characterize and understand LWR behavior under normal operating conditions and use any gained insights to improve their efficiency. In collaboration with North Carolina State University (NCSU), CASL has worked extensively on the thermal-hydraulic subchannel code Coolant Boiling in Rod Arrays–Three Field (COBRA-TF). The NCSU/CASL version of COBRA-TF has been rebranded as CTF. This document focuses on code verification test problems that ensure CTF converges to the correct answer for the intended application. The suite of code verification tests are mapped to the underlying conservation equations of CTF, and significant gaps are addressed. Convergence behavior and numerical errors are quantified for each of the tests. Tests that converge at the correct rate to the corresponding analytic solution are incorporated into the CTF automated regression suite. A new verification utility is created for this purpose, which enables code verification by generalizing the process. For problems that do not behave correctly, the results are reported but the problem is not included in the regression suite. In addition to verification studies, this document also quantifies the existing tests of constitutive models. A few existing gaps are addressed by adding new unit tests.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Toward practical issues: Identification and mitigation of the impurity effect in glyme solvents on the reversibility of Mg plating/stripping in Mg batteries

Reversible electrochemical magnesium plating/stripping processes are important for the development of high-energy-density Mg batteries based on Mg anodes. Ether glyme solutions such as monoglyme (G1), diglyme (G2), and triglyme (G3) with the MgTFSI 2 salt are one of the conventional and commonly used electrolytes that can obtain the reversible behavior of Mg electrodes. However, the electrolyte cathodic efficiency is argued to be limited due to the enormous parasitic reductive decomposition and passivation, which is governed by impurities. In this work, a systematic identification of the impurities in these systems and their effect on the Mg deposition–dissolution processes is reported. The mitigation methods generally used for eliminating impurities are evaluated, and their beneficial effects on the improved reactivity are also discussed. By comparing the performances, we proposed a necessary conditioning protocol that can be easy to handle and much safer toward the practical application of MgTFSI 2 /glyme electrolytes containing impurities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1972

Application of thermodynamics to silicate crystalline solutions

A review of thermodynamic relations is presented, describing Guggenheim's regular solution models, the simple mixture, the zeroth approximation, and the quasi-chemical model. The possibilities of retrieving useful thermodynamic quantities from phase equilibrium studies are discussed. Such quantities include the activity-composition relations and the free energy of mixing in crystalline solutions. Theory and results of the study of partitioning of elements in coexisting minerals are briefly reviewed. A thermodynamic study of the intercrystalline and intracrystalline ion exchange relations gives useful information on the thermodynamic behavior of the crystalline solutions involved. Such information is necessary for the solution of most petrogenic problems and for geothermometry. Thermodynamic quantities for tungstates (CaWO4-SrWO4) are calculated.

Saxena, S. K.↗

NASA NTRS1971

The combustion of pure and composite propellants - The expansion and application of laminar flame theory to heterogeneous solid propellants.

Development of a combustion theory based on the laminarized solutions to the energy and flow conservation equations, which is more realistic in recognizing the nature of the heating-rate problem and in obtaining a practical solution to estimating its magnitude. A new experimental approach is used for studying the combustion behavior of pure monopropellants and composite propellants which uses a laser beam to supply additional heat feedback to a burning surface. New experimental data are presented for the laser-induced combustion rate and ignition delay of pure ammonium perchlorate. The pure monopropellant theory is generalized to include such nonadiabatic effects, and the new experimental data are in good agreement with the nonadiabatic theory.-

Hertzberg, M.↗

NASA NTRS1990

Studies of molecular properties of polymeric materials

Aerospace environment effects (high energy electrons, thermal cycling, atomic oxygen, and aircraft fluids) on polymeric and composite materials considered for structural use in spacecraft and advanced aircraft are examined. These materials include Mylar, Ultem, and Kapton. In addition to providing information on the behavior of the materials, attempts are made to relate the measurements to the molecular processes occurring in the material. A summary and overview of the technical aspects are given along with a list of the papers that resulted from the studies. The actual papers are included in the appendices and a glossary of technical terms and definitions is included in the front matter.

Harries, W. L.↗

NASA NTRS2007

Temperature Dependent E2 Raman Modes in the ZnCoO Ternary Alloy

The anharmonic properties of low and high frequency E2 modes of ZnO and Co doped ZnO were investigated using Raman scattering spectroscopy. We have determined the behavior of frequency, linewidths, and lifetime of E2 modes in the temperature range from 80 to 800 K. In the case of E2(high) mode the frequency shift towards the lower energy side was analyzed in light of the theory of anharmonic phonon-phonon interaction and thermal expansion of the lattice, and the linewidth behavior was analyzed in terms of anharmonic effect of three-phonon decay mechanism. But in the case of E2(low), the linewidth and frequency behaved practically harmonic with respect to temperature and independent of Co substitutions. It is found that the E2(high) phonon anharmonicity is higher for ZnCoO alloys than in pure ZnO and it increases with the compositional disorder. The low temperature lifetime of E2 phonon in ZnO, 1 % and 3% Co doped ZnO were found to be 1.S2, 1.74, and 1.54 ps, respectively.

Samanta, K.↗

NASA NTRSDate not supplied

In-situ Raman Instrumentation and Measurements in Supercritical Water Oxidation Systems

Due to the advent of recent advances in reactor designs and operational procedures, renewed attention has been given to a host of supercritical water oxidation (SCWO) technology applications. This includes resource recovery, water reclamation, and solid waste destruction. SCWO is often recognized as a “green technology” because of its ability to extract useful energy while producing benign products from environmentally challenging waste streams (e.g., wet organic wastes, pharmaceutical wastes, military wastes). The present work was motivated by NASA’s interests in solid waste management and water recovery for long-duration space missions. To that end, the main focus of this paper is to present work on characterizing the behavior of supercritical water oxidation systems utilizing state of the art laser Raman spectroscopy. The main benefit of Raman diagnostics is its ability to identify chemical composition and to measure concentrations of the compounds involved in the reaction. Two separate Raman systems for SCWO measurements that have been developed for this study will be described. The first system is a 2-D traversing system useful for making in-situ measurements in conditions where spatial gradients of species and temperature are important and has been successfully utilized in making species (ethanol, oxygen, water, nitrogen and carbon dioxide) concentrations and temperature measurements in ethanol hydrothermal jet flames. The second system is a packaged modular Raman probe unit for portable deployment to different reactors and is more suitable for relatively homogeneous systems such as a batch reactor. The design, development, and examples of obtained results from both systems will be presented for various reactant streams. Reaction rate and fuel conversion estimates from chemistry models will also be presented.

supercritical water oxidation↗