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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Recent progress in atomic-scale controlled plasma processing

Atomic-scale control in plasma processing is becoming increasingly critical for fabricating of advanced semiconductor devices, particularly as the industry shifts toward three-dimensional (3D) architectures and high-aspect-ratio (HAR) structures. This review presents a comprehensive overview of recent developments in atomic-scale controlled plasma processes, organized along two key directions: the hierarchical structure of plasma–surface interactions and the generational evolution of atomic layer processing (ALP) technologies. We examined the gas phase, where molecular design enables selective generation of ions and radicals; the boundary layer, where transport phenomena govern species delivery into nanoscale features, and the surface, where temperature-dependent reactions and cyclic processing determine etching selectivity and precision. Building on this foundation, we outline five generations of ALP—from thermal atomic layer deposition to transport-aware, temporally and structurally decoupled processes—highlighting the increasing sophistication of process control. The review further explores the transition from empirical recipe development to science-based, data-driven methodologies. By integrating quantum-chemical modeling, advanced diagnostics, and machine learning, we demonstrated how predictive models can link plasma species composition to process outcomes, enabling autonomous and adaptive control strategies. Finally, this review discusses the broader societal implications of plasma process innovation through the E4 quartet: energy and resource efficiency, environmental sustainability, evolutionary advancement, and educational promotion. These principles guide the development of sustainable and intelligent atomic-scale manufacturing technologies that are not only technically advanced but also socially responsible.

Ishikawa, Kenji [Nagoya Univ. (Japan)] (ORCID:0000↗
DOE OSTI2025

Investigation of design principles for metal-binding and conductive protein assemblies

Throughout the lifetime of this initiative, including renewals, we focused on understanding the fundamental principles of protein-protein interface design that enable predictable and modular spatial and kinetic control of multi-component protein self-assembly in 1D, 2D, and 3D, including the interface with inorganic materials, small molecules, and metal ions. We designed individual protein components that bind specific metal ions, including REEs and transport ions across lipid membranes. We created helical 1D filaments of repeating units with programmed periodicity, pitch, and multi-component environmentally responsive self-assembling protein fibers. We showed that these filaments reversibly assemble and disassemble under specific pH conditions and created end-specific caps that independently tune the balance of attachment and detachment rates at each terminus of the filament. Using similar filaments, we succeeded in binding arrays of heme and chlorophyll molecules and assembling patterned helical coatings around carbon nanotubes in efforts to create de novo conductive nanowires. By arraying REE binding sites in a large circular tandem array with a repeat protein-based cyclic oligomer, we created a molecular scaffold for superradiance and paramagnetic quantum sensing. We created a range of one-component and two-component self-assembling 2D arrays and showed that when designed to engage cell receptors, these arrays can control cell behavior from outside the cell signal to inside the cell. We designed helical repeat proteins with variable lengths displaying charged residues in a pattern matched to the cation lattice of mica. achieved a range of ordered states with an epitaxial match to the underlying crystal lattice. We further applied the learned principles of protein-induced biomineralization to design proteins with an interface lattice matching CaCO 3 and guide the formation of specific crystal forms of CaCO 3 from solution, a significant advance toward the global need to manage carbon. In all cases of mineral lattice matching and biomineralization, we followed assembly using molecularly resolved in situ AFM imaging and extracted information about assembly pathways and energetics, applying deep learning to quantify the dynamics of protein self-organization. We developed techniques for using dynamic metal-dependent interfaces on protein nanopores for discriminatively sensing dilute REEs in solution and demonstrated the use of strong metal-binding interfaces to drive nanocage disassembly for conditional nanocompartmentalization applications. This grant supported 11 people, including Asim Bera, Evans Brackenbrough, Andrew Borst, Nikita Hanikel, Timothy Huddy, Emily Joyce, Alex Young-Seug Kang, Ryan Kibler, Joshua Morris Lubner, Harley Pyles, and Shuai Zhang. The research effort culminated in the production of published papers and theses. Electronic Thesis/Dissertation are distributed by ProQuest/UMI Dissertation Publishing and made available on an open access basis through UW Libraries ResearchWorks Service.

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

Determining Exact RANS Operators with the Macroscopic Forcing Method (Final Report)

This report contains a compilation of key results and findings from the ACT project “Determining Exact RANS Operators with the Macroscopic Forcing Method.” The Macroscopic Forcing Method (MFM), a numerical tool for determining closure operators, is used to measure eddy diffusivity moments in Rayleigh-Taylor (RT) instability. It is first applied to low-Atwood 2D RT instability; that work is then extended to 3D RT at different finite Atwood numbers. It is found that nonlocality is important for modeling the mean scalar transport closure operator in RT mixing. Additionally, work is done to improve the statistical convergence of MFM for chaotic problems like RT mixing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Transport and confinement physics: Chapter 2 of the special issue: on the path to tokamak burning plasma operation

Progress in physics understanding and theoretical model development of plasma transport and confinement (TC) in the ITPA TC Topical Group since the publication of the ITER Physics Basis (IPB) document (Doyle et al 2007 Nucl. Fusion 47 S18) was summarized focusing on the contributions to ITER and burning plasma prediction and control. This paper provides a general and streamlined overview on the advances that were mainly led by the ITPA TC joint experiments and joint activities for the last 15 years (see JEX/JA table in appendix). This paper starts with the scientific strategy and scope of the ITPA TC Topical group and overall picture of the major progress, followed by the progress of each research field: particle transport, impurity transport, ion and electron thermal turbulent transport, momentum transport, impact of 3D magnetic fields on transport, confinement mode transitions, global confinement, and reduced transport modeling. Cross references with other Topical Groups are given in order to highlight overlapped topics, such as the 3D effect on the plasma transport in the edge and L-H transition physics. The increasing overlap between the topical groups is a reflection of the progress on integrating the known physics into comprehensive models that are better and better able to reproduce the plasma transport. In recent years, such integration has become increasingly prevalent when considering transport from the SOL, through the edge pedestal, and into the plasma core. In the near future, increased collaboration also with the magneto-hydrodynamic and energetic particles community will be important as we approach burning plasma conditions in next-step fusion devices. A summary of remaining challenges and next steps for each research field is given in the Summary section.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

X-ray Computed Tomography on UNESE Core: FY2020 Data Report to Support Fracture and Multiphase Fluid Flow Studies

Natural and induced fractures are potential preferential pathways for migration of radioactive gases to earths surface from underground nuclear explosions (UNEs). This report documents X-ray computed tomography (XRCT) imaging on 26 samples of rock core that was collected to support the Underground Nuclear Explosion Signatures Experiment (UNESE) program. The XRCT datasets are intended to help fill a data gap on the three-dimensional (3D) characteristics of natural and/or induced fractures at the centimeter and smaller scale, which may strongly influence multiphase fluid flow and transport properties of preferential flow paths and interaction with the matrix of the surrounding host rock. Pre- and post-UNE rock samples were carefully chosen to enable comparison of fractures as a function of lithologic and petrophysical properties, as well as distance to the past UNEs. This report serves as documentation for the data, including an introduction with the research motivation, a methods and materials section, descriptions of the XRCT datasets without post-processing, and recommendations for 3D quantification via image analysis and digital rock physics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Quantum mechanical model of crossing and anti-crossing points in 3D full-band Monte Carlo simulations

This work presents a 3D quantum mechanics based model to address the physics at band structure crossing/anti-crossing points in full band Monte Carlo (FBMC) simulations. The model solves the Krieger and Iafrate (KI) equations in real time using pre-computed coefficients at k-points spatially sampled within the first Brillouin zone. Solving the KI equations in real time makes this model applicable for all electric fields, which enables its use in FBMC device simulations. In this work, a two-level refinement scheme is used to aggressively sample regions in proximity to band crossings for accurate solutions to the KI equations and coarsely sample everywhere else to limit the number of k-points used. The presented sampling method is demonstrated on the band structure of silicon but is effective for the band structure of any semiconductor material. Next, the adaptation of the fully quantum KI model into the semi-classical FBMC method is discussed. Finally, FBMC simulations of hole transport in 4H silicon carbide with and without the KI model are performed. Results along different crystallographic directions for a wide range of electric fields are compared to previously published simulation and experimental values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Axion insulator state in hundred-nanometer-thick magnetic topological insulator sandwich heterostructures

Abstract An axion insulator is a three-dimensional (3D) topological insulator (TI), in which the bulk maintains the time-reversal symmetry or inversion symmetry but the surface states are gapped by surface magnetization. The axion insulator state has been observed in molecular beam epitaxy (MBE)-grown magnetically doped TI sandwiches and exfoliated intrinsic magnetic TI MnBi 2 Te 4 flakes with an even number layer. All these samples have a thickness of ~ 10 nm, near the 2D-to-3D boundary. The coupling between the top and bottom surface states in thin samples may hinder the observation of quantized topological magnetoelectric response. Here, we employ MBE to synthesize magnetic TI sandwich heterostructures and find that the axion insulator state persists in a 3D sample with a thickness of ~ 106 nm. Our transport results show that the axion insulator state starts to emerge when the thickness of the middle undoped TI layer is greater than ~ 3 nm. The 3D hundred-nanometer-thick axion insulator provides a promising platform for the exploration of the topological magnetoelectric effect and other emergent magnetic topological states, such as the high-order TI phase.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic charge propagation upon a 3D artificial spin-ice

Magnetic charge propagation in spin-ice materials has yielded a paradigm-shift in science, allowing the symmetry between electricity and magnetism to be studied. Recent work is now suggesting the spin-ice surface may be important in mediating the ordering and associated phase space in such materials. Here, we detail a 3D artificial spin-ice, which captures the exact geometry of bulk systems, allowing magnetic charge dynamics to be directly visualized upon the surface. Using magnetic force microscopy, we observe vastly different magnetic charge dynamics along two principal directions. For a field applied along the surface termination, local energetics force magnetic charges to nucleate over a larger characteristic distance, reducing their magnetic Coulomb interaction and producing uncorrelated monopoles. In contrast, applying a field transverse to the surface termination yields highly correlated monopole-antimonopole pairs. Detailed simulations suggest it is the difference in effective chemical potential as well as the energy landscape experienced during dynamics that yields the striking differences in monopole transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Exploring transport mechanisms in atomic precision advanced manufacturing enabled pn junctions

We investigate the different transport mechanisms that can occur in pn junction devices made using atomic precision advanced manufacturing at temperatures ranging from cryogenic to room temperature. We first elucidate the potential cause of the anomalous behavior observed in the forward-bias response of these devices in recent cryogenic temperature measurements, which deviates from the theoretical response of a silicon Esaki diode. These anomalous behaviors include current suppression at low voltages in the forward-bias response and a much lower valley voltage at cryogenic temperatures than theoretically expected for a silicon diode. To investigate the potential causes of these anomalies, we studied the effects of a few possible transport mechanisms, including band-to-band tunneling, bandgap narrowing, potential impact of non-Ohmic contacts, band quantization, impact of leakage, and inelastic trap-assisted tunneling, through semi-classical simulations. We find that a combination of two sets of band-to-band tunneling (BTBT) parameters can qualitatively approximate the shape of the tunneling current at low bias. This can arise from band quantization and realignment due to the strong potential confinement in δ-layers. We also find that the lower-than-theoretically-expected valley voltage can be attributed to modifications in the electronic band structure within the δ-layer regions, leading to a significant bandgap narrowing induced by the high density of dopants. Finally, we extend our analyses to room temperature operation and predict that trap-assisted tunneling (TAT) facilitated by phonon interactions may become significant, leading to a complex superposition of BTBT and TAT transport mechanisms in the electrical measurements.

band gap↗
DOE OSTI2021

Strangeness-neutral equation of state for QCD with a critical point

We present a strangeness-neutral equation of state for QCD that exhibits critical behavior and matches lattice QCD results for the Taylor-expanded thermodynamic variables up to fourth-order in µ B /T. It is compatible with the SMASH hadronic transport approach and has a range of temperatures and baryonic chemical potentials relevant for phase II of the Beam Energy Scan at RHIC. We provide an updated version of the software BES-EoS, which produces an equation of state for QCD that includes a critical point in the 3D Ising model universality class. This new version also includes isentropic trejectories and the critical contribution to the correlation length. Since heavy-ion collisions have zero global net-strangeness density and a fixed ratio of electric charge to baryon number, the BES-EoS is more suitable to describe this system. Comparison with the previous version of the EoS is thoroughly discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Exploring the phase diagram of 3D artificial spin-ice

Artificial spin-ices consist of lithographic arrays of single-domain magnetic nanowires organised into frustrated lattices. These geometries are usually two-dimensional, allowing a direct exploration of physics associated with frustration, topology and emergence. Recently, three-dimensional geometries have been realised, in which transport of emergent monopoles can be directly visualised upon the surface. Here we carry out an exploration of the three-dimensional artificial spin-ice phase diagram, whereby dipoles are placed within a diamond-bond lattice geometry. We find a rich phase diagram, consisting of a double-charged monopole crystal, a single-charged monopole crystal and conventional spin-ice with pinch points associated with a Coulomb phase. In experimental demagnetised systems, broken symmetry forces formation of ferromagnetic stripes upon the surface, forbidding the lower energy double-charged monopole crystal. Instead, we observe crystallites of single magnetic charge, superimposed upon an ice background. The crystallites are found to form due to the distribution of magnetic charge around the 3D vertex, which locally favours monopole formation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Structurally Frustrated Remeika Phases: Tolerance Factor and Non-Kramers’ Ion Effects

Quantum materials that are found on the verge of structural, magnetic, and electronic instabilities are deep reservoirs for exotic phenomena. Our criteria to study the reported Ln 5 Ru 6 Sn 18 (Ln = Gd, Tb) are guided by the tolerance factor for Remeika phases─a class of intermetallic compounds with the general formula A 3 M 4 X 13 (where A = rare-earth element, M = transition metal, and X = tetrel), which can be viewed as structural analogues of pseudoperovskites (4 × ABX 3 ), with one of the tetrel atoms occupying the A-site. We have grown single crystals, up to 0.5 cm on the largest facet, of Gd 5 Ru 6 Sn 18 (a = 13.8052(12) Å) and Tb 5 Ru 6 Sn 18 (a = 13.7825(9) Å), which we expect to be on the verge of a formation instability. Bulk magnetic, heat capacity, and electrical transport measurements reveal unusual behavior that originates from the trivalent Gd and Tb ions, with deviations from typical metallic behavior and magnetic ordering that is short-range or disrupted in some other way. Furthermore, to better understand these phenomena, single-crystal neutron diffraction is investigated, which reveals short-range correlations among the partially occupied Tb and Sn sublattices, with 3D-ΔPDF analysis supporting direction-dependent local order. Taken together, these measurements show the utility of using tolerance factors in identifying materials that are likely to exhibit complex phenomena and uncover environments where a formation instability may strongly impact emergent bulk magnetic and electronic phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Learning a General Model of Single Phase Flow in Complex 3D Porous Media

Modeling effective transport properties of 3D porous media, such as permeability, at multiple scales is challenging as a result of the combined complexity of the pore structures and fluid physics—in particular, confinement effects which vary across the nanoscale to the microscale. While numerical simulation is possible, the computational cost is prohibitive for realistic domains, which are large and complex. Although machine learning (ML) models have been proposed to circumvent simulation, none so far has simultaneously accounted for heterogeneous 3D structures, fluid confinement effects, and multiple simulation resolutions. By utilizing numerous computer science techniques to improve the scalability of training, we have for the first time developed a general flow model that accounts for the pore-structure and corresponding physical phenomena at scales from Angstrom to the micrometer. Using synthetic computational domains for training, our ML model exhibits strong performance (R 2 = 0.9) when tested on extremely diverse real domains at multiple scales.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Spatial BCS-BEC crossover in superconducting $\textit{p–n}$ junctions

Here, we present a theory of superconducting $\textit{p–n}$ junctions. To this end, we consider a two band model of doped bulk semiconductors with attractive interactions between the charge carriers and derive the superconducting order parameter, the quasiparticle density of states, and the chemical potential as a function of the semiconductor gap $Δ_0$ and the doping level ε. We verify previous results for the quantum phase diagram for a system with constant density of states in the conduction and valence band, which show BCS-superconductor to Bose-Einstein-condensation (BEC) and BEC-to-insulator transitions as a function of doping level and the size of the band gap. Then, we extend this formalism to a density of states which is more realistic for 3D systems and derive the corresponding quantum phase diagram, where we find that a BEC phase can only exist for small band gaps $Δ_0 < Δ ^{\ast}_0$. For larger band gaps, we find rather a direct transition from an insulator to a BCS phase. Next, we apply this theory to study the properties of superconducting $\textit{p–n}$ junctions. We derive the spatial variation of the superconducting order parameter along the $\textit{p–n}$ junction. As the potential difference across the junction leads to energy band bending, we find a spatial crossover between a BCS and BEC condensate, as the density of charge carriers changes across the $\textit{p–n}$ junction. For the two-dimensional system, we find two possible regimes, when the bulk is in a BCS phase, a BCS-BEC-BCS junction with a single BEC layer in the space charge region, and a BCS-BEC-I-BEC-BCS junction with two layers of BEC condensates separated by an insulating layer. In three dimensions we find that there can also be a conventional BCS-I-BCS junction for semiconductors with band gaps exceeding $Δ^{\ast}_0$. Thus, we find that there can be BEC layers in the well controlled setting of doped semiconductors, where the doping level can be varied to change and control the thickness of BEC and insulator layers, making Bose-Einstein condensates thereby possibly accessible to experimental transport and optical studies in solid-state materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Non-Solvent Induced Phase Separation Enables Designer Redox Flow Battery Electrodes

Porous carbonaceous electrodes are performance-defining components in redox flow batteries (RFBs), where their properties impact the efficiency, cost, and durability of the system. The overarching challenge is to simultaneously fulfill multiple seemingly contradictory requirements—i.e., high surface area, low pressure drop, and facile mass transport—without sacrificing scalability or manufacturability. Here, non-solvent induced phase separation (NIPS) is proposed as a versatile method to synthesize tunable porous structures suitable for use as RFB electrodes. The variation of the relative concentration of scaffold-forming polyacrylonitrile to pore-forming poly(vinylpyrrolidone) is demonstrated to result in electrodes with distinct microstructure and porosity. Tomographic microscopy, porosimetry, and spectroscopy are used to characterize the 3D structure and surface chemistry. Flow cell studies with two common redox species (i.e., all-vanadium and Fe2+/3+) reveal that the novel electrodes can outperform traditional carbon fiber electrodes. It is posited that the bimodal porous structure, with interconnected large (>50 µm) macrovoids in the through-plane direction and smaller (<5 µm) pores throughout, provides a favorable balance between offsetting traits. Although nascent, the NIPS synthesis approach has the potential to serve as a technology platform for the development of porous electrodes specifically designed to enable electrochemical flow technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Vidyut3d: A GPU accelerated fluid solver for non-equilibrium plasmas on adaptive grids

We present the numerical methods, programming methodology, verification, and performance assessment of a non-equilibrium plasma fluid solver that can effectively utilize current and upcoming central processing and graphics processing unit (CPU+GPU) architectures, in this work. Our plasma fluid model solves the coupled conservation equations for species transport, electrostatic Poisson and electron temperature on adaptive Cartesian grids. Our solver is written using performance portable adaptive-grid/particle management library, AMReX, and is portable over widely available vendor specific GPU architectures. We present verification of our solver using method of manufactured solutions that indicate formal second order accuracy with central diffusion and fifth-order weighted-essentially-non-oscillatory (WENO) advection scheme. We also verify our solver with published literature on capacitive discharges and atmospheric pressure streamer propagation. We demonstrate the use of our solver on two 3D simulation cases: an atmospheric streamer propagation in Ar-H2 mixtures and a low pressure three-electrode radio frequency reactor. Our performance studies on three different CPU+GPU architectures indicate ~ 150-400X speed-up using AMD and NVIDIA GPUs per time step compared to a single CPU core for a 4 million cell simulation with 15 species.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Robust estimation of charge carrier diffusivity using transient photoluminescence microscopy

Transient microscopy has emerged as a powerful tool for imaging the diffusion of excitons and free charge carriers in optoelectronic materials. In many excitonic materials, extraction of diffusion coefficients can be simplified because of the linear relationship between signal intensity and local excited state population. However, in materials where transport is dominated by free charge carriers, extracting diffusivities accurately from multidimensional data is complicated by the nonlinear dependence of the measured signal on the local charge carrier density. To obtain accurate estimates of charge carrier diffusivity from transient microscopy data, statistically robust fitting algorithms coupled to efficient 3D numerical solvers that faithfully relate local carrier dynamics to raw experimental measurables are sometimes needed. Here, we provide a detailed numerical framework for modeling the spatiotemporal dynamics of free charge carriers in bulk semiconductors with significant solving speed reduction and for simulating the corresponding transient photoluminescence microscopy data. To demonstrate the utility of this approach, we apply a fitting algorithm using a Markov chain Monte Carlo sampler to experimental data on bulk CdS and methylammonium lead bromide (MAPbBr 3 ) crystals. Parameter analyses reveal that transient photoluminescence microscopy can be used to obtain robust estimates of charge carrier diffusivities in optoelectronic materials of interest, but that other experimental approaches should be used for obtaining carrier recombination constants. Additionally, simplifications can be made to the fitting model depending on the experimental conditions and material systems studied. Our open-source simulation code and fitting algorithm are made freely available to the scientific community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Measurement of multidifferential cross sections for dijet production in proton–proton collisions at $\sqrt{s}$ = 13 TeV

A measurement of the dijet production cross section is reported based on proton–proton collision data collected in 2016 at $\sqrt{s}$ = 13 TeV by the CMS experiment at the CERN LHC, corresponding to an integrated luminosity of up to 36.3 fb –1 . Jets are reconstructed with the anti-$k$ T algorithm for distance parameters of R = 0.4 and 0.8. Cross sections are measured double-differentially (2D) as a function of the largest absolute rapidity |y| max of the two jets with the highest transverse momenta $p$ T and their invariant mass $m$ 1,2 , and triple-differentially (3D) as a function of the rapidity separation $y$*, the total boost $y$ b , and either $m$ 1,2 or the average $p$ T of the two jets. The cross sections are unfolded to correct for detector effects and are compared with fixed-order calculations derived at next-to-next-to-leading order in perturbative quantum chromodynamics. The impact of the measurements on the parton distribution functions and the strong coupling constant at the mass of the Z boson is investigated, yielding a value of $α$ S ($m$ Z ) = 0.1179 ± 0.0019.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗