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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The National Criticality Experiments Research Center: Capability Expansion and Experiments in the Last Three Years

The National Criticality Experiments Research Center (NCERC) is a general purpose criticality experiments facility located inside the Device Assembly Facility (DAF) at the Nevada National Security Site (NNSS). Critical experiments containing any special nuclear material, any enrich ment/separation, most physical forms, and any configuration are possible within the constraints of the defined safety basis. NCERC draws upon physical assets and experimental knowledge to solve some of the most difficult problems with respect to criticality safety, reactor physics, and reactor kinetics. In terms of physical assets, NCERC houses hundreds of kilograms of special nuclear material with a majority consisting of highly enriched uranium (HEU) and weapons grade plutonium (WGPu). NCERC is home to four critical assembly machines: Comet, Planet, Flattop, and Godiva IV. To support various derivative diagnostics on fissioning systems, NCERC houses a count room to measure irradiated samples and dosimeters. This paper will step through each of these capabilities explaining recently completed work and upgrades.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

The Sensitivity of Chemical Kinetic Models on Flame Transfer Functions in Acoustic Fluctuation Environments with Varying Equivalence Ratios

Various factors affect the heat release response of flames – thermodynamics, hydrodynamics, acoustics, etc. The coupling of heat release rate and acoustics, in particular, is essential to the design of combustion devices so as to avoid adverse effects during their operation. Modeling flames in acoustic environments requires an accurate understanding of the fundamental physics that occurs when flames interact with a fluctuating pressure field. Over the past couple of decades, researchers have been quantifying the impact of this fluctuating pressure field on the unsteady heat release rate. The flame transfer functions computed have also been shown to depend on the level of detail in the chemical kinetic model. This paper attempts to bridge the gap between these studies to understand how sensitive the flame transfer function is to various kinetic models. The problem is studied by performing multiple one-dimensional simulations using the low-Mach solver NGA. The detailed GRI-Mech 3.0 will be used for comparison. Also, the pressure amplitude and reactant equivalence ratio are varied to understand how the environment affects this sensitivity.

Girdhar, Anant↗
DOE OSTI2022

A multi-chord, two-color interferometer using Hilbert transform phase detection for measuring electron density in spheromak plasmas

A new, four-chord, CO 2 /He–Ne heterodyne interferometer has been designed and built for measuring line-averaged plasma density in the HIT-SI3 and subsequent HIT-SIU sustained spheromak devices. The two-color system successfully eliminates vibration-induced errors caused by mirrors that are secured to the vacuum chamber and is able to resolve electron densities ne in the full operating range of 10 18 –10 20 m –3 in both experiments with an integrated error of 4.7 × 10 17 m –2 . Here, data are presented from high toroidal current plasma discharges, showing the time evolution of electron densities n e and j Φ /n e along multiple chords.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Modeling the Interaction of Laser-Produced Proton Beams with Matter

A major goal of this project is to significantly increase our understanding of isochoric heating of matter using laser produced proton beams, and the associated high energy density (HED) and warm dense matter (WDM) regimes generated. This will benefit research fields such as planetary science, fusion energy, plasma physics, and material science. For example, it will enhance our understanding of WDM properties of iron and silica under conditions encountered in planetary interiors and diagnostic components in fusion devices exposed to high fluxes of energetic plasma ions. The project is motivated by recent experiments that irradiated Si targets with proton beams generated by the 20 TW-laser at the SLAC MEC end-station. The HED/WDM states are probed using the 50 fs hard X-rays available in the 3rd harmonic of the LCLS. As part of this project, results from the phase contrast X-ray imaging, which shows the generation of compression waves that produces rear surface spallation, are compared with results from the 3D multi-physics multi- material code, PISALE, that combines Arbitrary Lagrangian-Eulerian (ALE) hydrodynamics with Adaptive Mesh Refinement (AMR). This comparison required modifications to several physics models in the PISALE (Pacific Island Structured-AMR with ALE) code. An important aspect of this project is the continued training of graduate students in HED physics and in conducting complex multiphysics simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Nonlocal Finite-Depth Circuits for Constructing Symmetry-Protected Topological States and Quantum Cellular Automata

Whether a given target state can be prepared by starting with a simple product state and acting with a finite-depth quantum circuit is a key question in condensed matter physics and quantum information science. It underpins classifications of topological phases, as well as the understanding of topological quantum codes, and has obvious relevance for device implementations. Traditionally, this question assumes that the quantum circuit is made up of unitary gates that are . Inspired by the advent of noisy intermediate-scale quantum devices, we reconsider this question with k - gates, i.e., gates that act on no more than k degrees of freedom but are not restricted to be geometrically local. First, we construct explicit finite-depth circuits of symmetric k -local gates that create symmetry-protected topological (SPT) states from an initial product state. Our construction applies to SPT states protected by global symmetries or subsystem symmetries but not to those with higher-form symmetries, which we conjecture remain nontrivial. Next, we show how to implement arbitrary translationally invariant quantum cellular automata in any dimension using finite-depth circuits of k -local gates. These results imply that the topological classifications of SPT phases and quantum cellular automata both collapse to a single trivial phase in the presence of k -local interactions. We furthermore argue that SPT phases are fragile to k -local symmetric perturbations. We conclude by discussing the implications for other phases, such as fracton phases, and surveying future directions. Our analysis opens a new experimentally motivated conceptual direction examining the stability of phases and the feasibility of state preparation without the assumption of geometric locality. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

The CHIMERAS project: design framework for the Collisionless HIgh-beta Magnetized Experiment Researching Astrophysical Systems

From the near-Earth solar wind to the intracluster medium of galaxy clusters, collisionless, high-beta, magnetized plasmas pervade our universe. Energy and momentum transport from large-scale fields and flows to small-scale motions of plasma particles is ubiquitous in these systems, but a full picture of the underlying physical mechanisms remains elusive. The transfer is often mediated by a turbulent cascade of Alfvénic fluctuations as well as a variety of kinetic instabilities; these processes tend to be multi-scale and/or multi-dimensional, which makes them difficult to study using spacecraft missions and numerical simulations alone. Meanwhile, existing laboratory devices struggle to produce the collisionless, high ion beta (β i ≳ 1), magnetized plasmas across the range of scales necessary to address these problems. As envisioned in recent community planning documents, it is therefore important to build a next generation laboratory facility to create a β i ≳ 1, collisionless, magnetized plasma in the laboratory for the first time. A working group has been formed and is actively defining the necessary technical requirements to move the facility towards a construction-ready state. Recent progress includes the development of target parameters and diagnostic requirements as well as the identification of a need for source-target device geometry. As the working group is already leading to new synergies across the community, we anticipate a broad community of users funded by a variety of federal agencies (including National Aeronautics and Space Administration, Department of Energy and National Science Foundation) to make copious use of the future facility.

astrophysical plasmas↗
DOE OSTI2025

Structural and magnetic properties of CoTeMo⁢O 6

Here, we have conducted a comprehensive investigation into the magnetic properties of the chiral multiferroic material CoTeMo⁢O 6 . In contrast with the previous claim of canted antiferromagnetic order with ferromagnetic components [Y. Doi et al., J. Solid State Chem. 182, 3232 (2009)], our investigation reveals an antiferromagnetic ground state with compensated moments, providing an interesting platform for exploring exotic material properties. Through careful measurements of magnetization under a series of applied fields, we demonstrate that there exist two sequential field-induced magnetic transitions in CoTeMo⁢O 6 , with one occurring at 𝐻 𝑐⁢1 =460 Oe along the 𝑎 axis, and the other at 𝐻 𝑐⁢2 =1.16 T with the field along the 𝑏 axis. The values of 𝐻 𝑐⁢1 and 𝐻 𝑐⁢2 exhibit strong angular dependence and diverge with different rates as the applied field is rotated 90 ° within the 𝑎⁢𝑏 plane. This reflects the distinct nature of these transitions, which is further supported by the different critical behavior of 𝐻 𝑐⁢1 and 𝐻 𝑐⁢2 , characterized by the values of 𝛾, in the function of 𝐻 𝑐 =𝐻 0 ⁡(1−𝑇/𝑇 𝑐 ) 𝛾 . Furthermore, we have demonstrated that there exist structural and magnetic twin domains in CoTeMo⁢O 6 that strongly affect the experimental measurement of their macroscopic properties. Intriguingly, these twin domains can be related to the orthorhombicity/chirality of the crystal structure with the space group 𝑃⁢2 1 ⁢2 1⁢ 2. We further explored the magnetic and structural domains with uniaxial pressure and polarized light microscopy. Our results suggest that CoTeMo⁢O 6 could be used as a unique platform for investigating the intriguing physics involving intertwined degrees of freedom. The tunability of the underlying domain distribution and its strong anisotropy could also be useful for developing functional devices and applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Metasurface holographic optical traps for ultracold atoms

We propose metasurface holograms as a novel platform to generate optical trap arrays for cold atoms with high quality, efficiency, and thermal stability. We developed design and fabrication methods to create dielectric, phase-only metasurface holograms based on titanium dioxide. We experimentally demonstrated optical trap arrays of various geometries, including periodic and aperiodic configurations with dimensions ranging from 1D to 3D and up to a few hundred trap sites. We characterized the performance of the holographic metasurfaces in terms of the positioning accuracy, size and intensity uniformity of the generated traps, and power handling capability of the dielectric metasurfaces. Our proposed platform has great potential for enabling fundamental studies of quantum many-body physics, and quantum simulation and computation tasks. The compact form factor, passive nature, good power handling capability, and scalability of generating high-quality, large-scale arrays also make the metasurface platform uniquely suitable for realizing field-deployable devices and systems based on cold atoms.

42 ENGINEERING↗
DOE OSTI2022

Micrometre-scale single-crystalline borophene on a square-lattice Cu(100) surface

Borophene, a crystalline monolayer boron sheet, is a new two-dimensional (2D) quantum material, predicted to feature tunable structure, intriguing physics and to find applications in flexible electronics, energy storage and catalysis. Nanoscale borophene flakes have been synthesized on noble-metal surfaces, but for device fabrication, one needs large single-crystal domains. In this work, we report the synthesis of borophene on a square lattice Cu(100) surface and show that incommensurate coordinations could reduce the borophene-substrate interactions and alter the borophene structures in interesting ways. Micrometer-scale single-crystal domains can form as isolated faceted islands or merge together to achieve full monolayer coverage. We have discovered a new crystal structure of borophene, with ten boron atoms and two hexagonal vacancies in the unit cell. First-principle calculations indicate that charge transfer rather than covalent bonding binds 2D boron to the copper surface, and confirm its integrity and uniformity The electronic band structure features multiple anisotropic tilted Dirac cones, heralding emergent quantum fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A Quantum Analog Coprocessor for Correlated Electron Systems Simulation

Analog quantum simulation is an approach for studying physical systems that might otherwise be computationally intractable to simulate on classical high-performance computing (HPC) systems. The key idea behind analog quantum simulation is the realization of a physical system with a low-energy effective Hamiltonian that is the same as the low-energy effective Hamiltonian of some target system to be studied. Purpose-built nanoelectronic devices are a natural candidate for implementing the analog quantum simulation of strongly correlated materials that are otherwise challenging to study using classical HPC systems. However, realizing devices that are sufficiently large to study the properties of a non-trivial material system (e.g., those described by a Fermi-Hubbard model) will eventually require the fabrication, control, and measurement of at least 0(10) quantum dots, or other engineered quantum impurities. As a step toward large-scale analog or digital quantum simulation platforms based on nanoelectronic devices, we propose a new approach to analog quantum simulation that makes use of the large Hilbert space dimension of the electronic baths that are used to adjust the occupancy of one or a few engineered quantum impurities. This approach to analog quantum simulation allows us to study a wide array of quantum impurity models. We can further augment the computational power of such an approach by combining it with a classical computer to facilitate dynamical mean-field theory (DMFT) calculations. DMFT replaces the solution of a lattice impurity problem with the solution of a family of localized impurity problems with bath couplings that are adjusted to satisfy a self-consistency condition between the two models. In DMFT, the computationally challenging task is the high-accuracy solution of an instance of a quantum impurity model that is determined self-consistently in coordination with a mean-field calculation. We propose using one or a few engineered quantum impurities with adjustable couplings to baths to realize an analog quantum coprocessor that effects the solution of such a model through measurements of a physical quantum impurity, operating in coordination with a classical computer to achieve a self-consistent solution to a DMFT calculation. We focus on implementation details relevant to a number of technologies for which Sandia has design, fabrication, and measurement expertise. The primary technical advances outlined in this report concern the development of a supporting modeling capability. As with all analog quantum simulation platforms, the successful design and operation of individual devices depends critically on one's ability to predict the effective low-energy Hamiltonian governing its dynamics Our project has made this possible and lays the foundation for future experimental implementations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Integrating Emerging Polymer Chemistries for the Advancement of Recyclable, Biodegradable, and Biocompatible Electronics

Abstract Through advances in molecular design, understanding of processing parameters, and development of non‐traditional device fabrication techniques, the field of wearable and implantable skin‐inspired devices is rapidly growing interest in the consumer market. Like previous technological advances, economic growth and efficiency is anticipated, as these devices will enable an augmented level of interaction between humans and the environment. However, the parallel growing electronic waste that is yet to be addressed has already left an adverse impact on the environment and human health. Looking forward, it is imperative to develop both human‐ and environmentally‐friendly electronics, which are contingent on emerging recyclable, biodegradable, and biocompatible polymer technologies. This review provides definitions for recyclable, biodegradable, and biocompatible polymers based on reported literature, an overview of the analytical techniques used to characterize mechanical and chemical property changes, and standard policies for real‐life applications. Then, various strategies in designing the next‐generation of polymers to be recyclable, biodegradable, or biocompatible with enhanced functionalities relative to traditional or commercial polymers are discussed. Finally, electronics that exhibit an element of recyclability, biodegradability, or biocompatibility with new molecular design are highlighted with the anticipation of integrating emerging polymer chemistries into future electronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Pushing and Pulling: A Dual pH Trigger Controlled by Varying the Alkyl Tail Length in Heme Coordinating Peptide Amphiphiles

Some organisms in nature that undergo anaerobic respiration utilize 1D nanoscale arrays of densely packed cytochromes containing the molecule heme. The assemblies can be mimicked with 1D nanoscale fibrils composed of peptide amphiphiles designed to coordinate heme in dense arrays. To create such materials and assemblies it is critical to understand the assembly process and what controls the various aspects of hierarchical assembly. MD simulations suggest that shorter alkyl chains on the peptide lead to more dynamic structures than the peptides with longer chains that yield kinetically trapped states. The hydration parameters manifest themselves experimentally through the observation of a dual pH trigger which controls the peptide assembly rate, the heme binding affinity, and heme organization kinetics. Great strides in understanding the relative complexity of the self-assembly process in relation to incorporating a functional moiety like heme opens up many possibilities in developing abiotic assemblies for bioelectronic devices and assemblies

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Characterizing and Improving the Thermal Stability of Organic Photovoltaics Based on Halogen-Rich Non-Fullerene Acceptors

In this work, the thermal stability of inverted, halogen-rich non-fullerene acceptor (NFA)-based organic photovoltaics (OPVs) with MoO x as the hole transporting layer is studied at temperatures up to 80°C. Over time, the power conversion efficiency shows a “check-mark” shaped thermal aging pattern, featuring an early decrease, followed by a long-term recovery. A high Cl concentration at the BHJ/MoO x interface in the thermally aged device is found using energy dispersive X-ray spectroscopy. X-Ray photoelectron spectroscopy shows that the MoO x is chlorinated after thermal aging. With bulk quantum efficiency analysis, we propose an explanation to the check-mark shaped pattern. Inserting a thin C 70 layer between the BHJ and MoO x suppresses the thermal degradation mechanisms, resulting in 3 orders of magnitude increase in device lifetime at 80°C.

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

Energetic ions influence the plasma edge

Energetic ions in nuclear fusion devices influence the behaviour of modes at the plasma edge, potentially increasing the risk for particle losses and damages to the device. This introduces additional challenges for the development of fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

On the effect of negative triangularity on ion temperature gradient turbulence in tokamaks

Considering the same magnetic equilibrium and plasma conditions as in Duff et al., we perform linear and nonlinear simulations of electrostatic ion temperature gradient turbulence investigating the role of triangularity δ. Differently from what was previously reported, we find that triangularity increases the transport level regardless of its sign, but more strongly when δ is positive. Here, for the case analyzed, we identify the shear of triangularity as the critical parameter determining the transport level, indicating that even in the local limit negative triangularity can reduce the transport efficiently, suggesting that confinement improvement can also be expected for larger devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

First-principles studies of spin-phonon coupling in monolayer Cr 2 Ge 2 Te 6

Here, we perform systematic first-principles calculations to investigate the spin-phonon coupling (SPC) of Cr 2 Ge 2 Te 6 (CGT) monolayer (ML). It is found that the $E_g$ phonon mode at 211.8 cm –1 may have a SPC as large as 3.19 cm –1 , as it alters the direct exchange interaction across Cr-Cr pairs. The strength of SPC of the CGT ML can be decreased by an in-plane lattice stretch. These results provide useful insights for the understanding of SPC in two-dimensional magnetic semiconductors and may guide the design of spintronic and spin Seebeck materials and devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Ab initio theory of free-carrier absorption in semiconductors

The absorption of light by free carriers in semiconductors results in optical loss for all photon wavelengths. Since free-carrier absorption competes with optical transitions across the band gap, it also reduces the efficiency of optoelectronic devices such as solar cells because it does not generate electron-hole pairs. In this work, we develop a first-principles theory of free-carrier absorption taking into account both single-particle excitations and the collective Drude term, and we demonstrate its application to the case of doped Si. Here, we determine the free-carrier absorption coefficient as a function of carrier concentration and we obtain excellent agreement with experimental data. We identify the dominant processes that contribute to free-carrier absorption at various photon wavelengths, and analyze the results to evaluate the impact of this loss mechanism on the efficiency of Si-based optoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗