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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Error mitigation in variational quantum eigensolvers using tailored probabilistic machine learning

Quantum computing technology has the potential to revolutionize the simulation of materials and molecules in the near future. A primary challenge in achieving near-term quantum advantage is effectively mitigating the noise effects inherent in current quantum processing units (QPUs). This challenge is also decisive in the context of quantum-classical hybrid schemes employing variational quantum eigensolvers (VQEs) that have attracted significant interest in recent years. In this paper, we present a method that employs parametric Gaussian process regression (GPR) within an active learning framework to mitigate noise in quantum computations, focusing on VQEs. Our approach, grounded in probabilistic machine learning, exploits a custom prior based on the VQE ansatz to capture the underlying correlations between VQE outputs for different variational parameters, thereby enhancing both accuracy and efficiency. We demonstrate the effectiveness of our method on a two-site Anderson impurity model and a eight-site Heisenberg model, using the IBM open-source quantum computing framework, Qiskit, showcasing substantial improvements in the accuracy of VQE outputs while reducing the number of direct QPU energy evaluations. This paper contributes to the ongoing efforts in quantum-error mitigation and optimization, bringing us a step closer to realizing the potential of quantum computing in quantum matter simulations. Published by the American Physical Society 2024

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Atomistic deformation mechanism of silicon under laser-driven shock compression

Abstract Silicon (Si) is one of the most abundant elements on Earth, and it is the most widely used semiconductor. Despite extensive study, some properties of Si, such as its behaviour under dynamic compression, remain elusive. A detailed understanding of Si deformation is crucial for various fields, ranging from planetary science to materials design. Simulations suggest that in Si the shear stress generated during shock compression is released via a high-pressure phase transition, challenging the classical picture of relaxation via defect-mediated plasticity. However, direct evidence supporting either deformation mechanism remains elusive. Here, we use sub-picosecond, highly-monochromatic x-ray diffraction to study (100)-oriented single-crystal Si under laser-driven shock compression. We provide the first unambiguous, time-resolved picture of Si deformation at ultra-high strain rates, demonstrating the predicted shear release via phase transition. Our results resolve the longstanding controversy on silicon deformation and provide direct proof of strain rate-dependent deformation mechanisms in a non-metallic system.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dynamic signatures of spin-lattice coupling in the layered ferrimagnet Mn 3 Si 2 Te 6

Magnetic van der Waals (vdW) materials exhibit a profound interconnectedness between their various degrees of freedom, pointing to a wealth of potential applications in low-power and high-speed spintronic devices. Recently, light-matter interactions have been leveraged as robust, dynamic pathways to gain control over the properties of vdW magnets through the use of ultrafast pulses of light. Here, we utilize ultrafast photoexcitation to drive coherent lattice oscillations in the layered ferrimagnetic crystal Mn 3 Si 2 Te 6 , which significantly stiffen below the magnetic ordering temperature. We suggest that this is due to an exchange-mediated contraction of the lattice, stemming from strong magneto-structural coupling in this material. Furthermore, simulations of the transient incoherent response uncover the critical role of the spin-mediated electronic relaxation pathways. These results underscore the importance of spin-lattice coupling in vdW magnets and demonstrate a promising strategy for their dynamic optical control via their entangled degrees of freedom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine learning for accuracy in density functional approximations

Machine learning techniques have found their way into computational chemistry as indispensable tools to accelerate atomistic simulations and materials design. In addition, machine learning approaches hold the potential to boost the predictive power of computationally efficient electronic structure methods, such as density functional theory, to chemical accuracy and to correct for fundamental errors in density functional approaches. In this paper, recent progress in applying machine learning to improve the accuracy of density functional and related approximations is reviewed. Promises and challenges in devising machine learning models transferable between different chemistries and materials classes are discussed with the help of examples applying promising models to systems far outside their training sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

High sensitivity measurement of femtogram-level 238 Pu by thermal ionization mass spectrometry with correction of background 238 U

Low-concentration plutonium isotopic measurements provide a valuable fingerprint to identify possible material origins in the context of environmental contamination monitoring, environmental tracing, nuclear safeguards, nuclear forensics, and treaty monitoring. Thermal ionization mass spectrometry (TIMS) has long been recognized as one of the most sensitive techniques for plutonium isotopic measurement, but has not generally been utilized for 238 Pu determination, especially at low concentrations, due to an isobaric interference from 238 U, prevalent as background. Here, this work demonstrates a new analytical technique for correction of background 238 U from the 238 Pu counts collected during a TIMS analysis. The technique takes advantage of the higher ionization temperature of U relative to Pu and uses a 235 U tracer added after plutonium purification chemistry for 238 U semi-quantitative determination. This technique has been successfully applied to the determination of 238 Pu concentration and the 238 Pu/ 239 Pu ratio in sample types including single-isotope standards, isotopic certified reference materials, matrix-containing environmental reference materials, and simulated nuclear detonation debris. The results have been directly compared on a sample-by-sample basis to alpha spectrometry results. The detection limit by this new technique is 0.23 fg 238 Pu, which was previously unachievable by mass spectrometry and is possible in around 1 h of analysis time post-chemistry compared to weeks of required counting time by alpha spectrometry (at the same atom amount). We also present original, high precision data for Pu isotope concentrations in IAEA-384, Fangataufa Sediment, including 242 Pu results for the first time. The new technique allows measurement of a key isotope, 238 Pu, that was previously not measured in small environmental or nuclear forensics collections.

238Pu↗
DOE OSTI2021

Thermo-chemo-mechanical understanding of damage development in porous cementitious materials exposed to sodium chloride under thermal cycling

Interactions between sodium chloride (NaCl) and cementitious materials have shown to facilitate premature deteriorations of concrete in cold environments. NaCl chemically interacts with tri‑calcium aluminate (C{sub 3}A) and monosulfate (AF{sub m}) resulting in a chemical phase change during thermal cycling. The chemical phase change can create damage in porous cementitious materials. Experimental and thermodynamic modeling were conducted in this study to understand the thermo-chemo-physical interactions between NaCl and cementitious materials and identify the source of the chemical phase change. Results indicates that the destructive chemical phase change is the formation of mirabilite (Na{sub 2}SO{sub 4}.10H{sub 2}O). It was found that the phase change temperature of mirabilite is strongly influenced by the concentration of NaCl in the solution. At high concentration NaCl solutions (>10% by mass), mirabilite is formed due to the release of a small amount of sulfate ions from the concrete matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A new interatomic potential for mixed Mg-Al-Ga-In spinels

While density functional theory (DFT) has become the de facto approach for accurate simulation of materials at the atomic scale, there are many aspects of materials that are simply out of reach of DFT methods. In particular, finite temperature properties such as diffusivities, the structure and properties of grain boundaries and interfaces, and the study of defect properties in complex alloys are computationally challenging for DFT methods. Recently, a new class of spinels in which three cations order over two sublattices was discovered. In order to predict the properties of these types of structures, classical potentials are a must. Here, in this work, we derive a new classical potential for Mg-bearing spinels in which the B cations are Al, Ga, and/or In. The potential does well in describing the DFT energetics of various spinel structures as a function of chemistry and inversion. In particular, it reproduces the thermodynamically favorable MgAlGaO 4 structure while correctly predicting that neither MgAlInO 4 nor MgGaInO 4 are stable. Further, it reproduces physical trends in elastic properties as compared against experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding implications of cathode architecture on energy density of solid-state batteries

Next generation solid-state batteries (SSB) will need to leverage high voltage cathodes, as well as metallic anodes to achieve the realistic performance targets necessary to replace liquid electrolyte-based batteries in cutting-edge applications including electric vehicles. However, limitations arising from mass and charge transports, kinetics and chemo-mechanical degradation at the electrode | electrolyte interface limit the performance of present day SSBs. Optimizing composite cathode architecture, which is an integral part of solid-state batteries, is vital to realize the high-energy density and high-performance goals for next-generation solid-state batteries. Additionally, cathode architecture needs to be optimized for high loadings of active material, well-percolated ion and electron transport pathways and increased resilience against electrochemical stresses. This paper provides a first report of framework for geometric modeling of composite cathode architectures and evaluates the impact of cathode architecture on cell-level energy density using hierarchical models. Packing around primary and secondary active material particles are simulated for a range of active material particle size and solid electrolyte size distributions in the composite cathode. Impact of packing architecture on processing parameters of a given cathode composition and thickness, as well as on achievable energy density is evaluated for a range of commonly used solid electrolyte and cathode materials. Overall, the proposed framework offers a facile exploratory methodology for establishing initial metrics for scalable processing of practical and competent SSBs.

25 ENERGY STORAGE↗
DOE OSTI2025

Scale Invariance of Hot Spot Formation in TATB High Explosives

Shock-induced detonation of insensitive high explosives based on 1,3,5-triamino-2,4,6-trinitrobenzene starts with formation of hot spots at microstructural defects but has eluded atomistic modeling treatment at micron length scales. To this end, we performed multimicron scale all-atom molecular dynamics (MD) simulations of hot spots that form during the collapse of cylindrical pores with diameters between 10 and 300 nm. Our MD simulations show that hot spots formed at pores larger than 20 nm exhibit temperature fields with scale-invariant features for sizes up to at least 300 nm. Through a continuum-based grain-scale modeling framework, we span and extend beyond the size scales currently accessible to MD and find that hot spot scale invariance is a general feature that arises when the mechanical strength is insensitive to strain rate. Finally, our results demonstrate the applicability of all-atom MD to simulate the complicated dynamical evolution of micron-sized systems and bolster confidence in insights from MD simulations of materials that exhibit strength with negligible rate dependence over the relevant intervals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Aligning the Induced Anisotropy of Isotropic Nanoparticles with Liquid Crystals

Thermotropic liquid crystals (LCs) present opportunities for synergistic interactions with ligand-functionalized nanoparticles (NPs). Understanding the dynamics and structures of ligand-coated NPs in an anisotropic LC environment allows for better design and control of versatile LC-NP hybrid materials. Here, simulations and experiments yield direct evidence that cyanobiphenyl LCs induce anisotropy in the biphenylalkyl ligand shells of spherical NPs. The ellipsoidal NP aligns with the LC director. Magnetic fields can dictate the directional ordering of mesogens and consequently allow control of the orientation of the nonmagnetic NPs. Further, controlling the alignment and deformation advances the design and engineering of these hybrid nanomaterials.

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

Hydrodynamic instability at impact interfaces and planetary implications

Abstract Impact-induced mixing between bolide and target is fundamental to the geochemical evolution of a growing planet, yet aside from local mixing due to jetting – associated with large angles of incidence between impacting surfaces – mixing during planetary impacts is poorly understood. Here we describe a dynamic instability of the surface between impacting materials, showing that a region of mixing grows between two media having even minimal initial topography. This additional cause of impact-induced mixing is related to Richtmyer-Meshkov instability (RMI), and results from pressure perturbations amplified by shock-wave refraction through the corrugated interface between impactor and target. However, unlike RMI, this new impact-induced instability appears even if the bodies are made of the same material. Hydrocode simulations illustrate the growth of this mixing zone for planetary impacts, and predict results suitable for experimental validation in the laboratory. This form of impact mixing may be relevant to the formation of stony-iron and other meteorites.

58 GEOSCIENCES↗
DOE OSTI2023

Electronic heat generation in semiconductors: Non-equilibrium excitation and evolution of zone-edge phonons via electron–phonon scattering in photo-excited germanium

We investigate experimentally and using first-principles theory the generation of phonons and the relaxation of carriers on picosecond timescales across the Brillouin zone of photo-excited Ge by inter-valley electron–phonon scattering. The phonons generated are typical of those generated in semiconductor devices, contributing to the accumulation of heat within the material. We simulate the time-evolution of phonon populations, based on first-principles band structure and electron–phonon and phonon–phonon matrix elements, and compare them to data from time-resolved x-ray diffuse scattering experiments, performed at the Linac Coherent Light Source x-ray free-electron laser facility, following photo-excitation by a 50 fs near-infrared optical pulse. We show that the intensity of the non-thermal x-ray diffuse scattering signal, which is observed to grow substantially near the L-point of the Brillouin zone over 3–5 ps, is due to phonons generated by scattering of carriers between the Δ and L valleys. These phonons have low group velocities, resulting in a heat bottleneck. With the inclusion of phonon decay through 3-phonon processes, the simulations also account for other non-thermal features observed in the x-ray diffuse scattering intensity, which are due to anharmonic phonon–phonon scattering of the phonons initially generated by electron–phonon scattering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Modeling Intercalation Chemistry with Multiredox Reactions by Sparse Lattice Models in Disordered Rocksalt Cathodes

Modern battery materials can contain many elements with substantial site disorder, and their configurational state has been shown to be critical for their performance. The intercalation voltage profile is a critical parameter to evaluate the performance of energy storage. The application of commonly used cluster expansion techniques to model the intercalation thermodynamics of such systems ab initio is challenged by the combinatorial increase in configurational degrees of freedom as the number of species grows. Such challenges necessitate the efficient generation of lattice models without overfitting and proper sampling of the configurational space under the requirement of charge balance in ionic systems. In this work, we introduce a combined approach that addresses these challenges by (1) constructing a robust cluster expansion Hamiltonian using the sparse regression technique, including -norm regularization and structural hierarchy; and (2) implementing semigrand-canonical Monte Carlo to sample charge-balanced ionic configurations using the table-exchange method and an ensemble average approach. These techniques are applied to a disordered rocksalt oxyfluoride (LMNOF) that is part of a family of promising earth-abundant cathode materials. The simulated voltage profile is found to be in good agreement with experimental data and particularly provides a clear demonstration of the and oxygen contributions to the redox potential as a function of content.

25 ENERGY STORAGE↗
DOE OSTI2020

Theory Manual for the Fuel Cycle Analysis Code REBUS

REBUS is a system of programs designed for the fuel cycle analysis of fast reactors and accelerator-driven systems. The first version of REBUS was developed in 1970 for calculating the equilibrium operating conditions of liquid metal fast breeder reactors. During the past five decades, various extensions and refinements have been made in the simulation of material motions in fuel cycle facilities and the solution of the neutronics and isotopic transmutation equations that govern the reactor behavior. The latest version complies with the standard code practices and interface dataset specifications of the committee on computer code coordination (CCCC). This report provides a detailed description of the physical processes and their mathematical models and solution methods of the current production version of REBUS. The models of the facilities and physical processes involved in fast reactor fuel cycle are first discussed. Then the mathematical formulation of these physical models is presented, followed by detailed discussions of solution methods of the resulting set of equations. Finally the output edit quantities are discussed along with their definitions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Stabilized Hyperfoam Modeling of the General Plastics EF4003 (3 PCF) Flexible Foam

Constitutive model parameterizations for the General Plastics EF4003 low density 3 pound per cubic foot are needed for design and qualification purposes in normal and abnormal mechanical simulations. The material is expected to be deformed in two ways: first during preloading, and second under impact conditions of the system (transient dynamic). All analyses are to be performed at room temperature. The goal is to provide the analysis community a robust constitutive model parameterization to represent the compression behavior of the EF4003 foam from small deformations up to massive compressive deformations when the foam is densifying. It is worth noting the EF4003 exhibits anisotropy in its stress-strain behavior between the rise and transverse directions (See figure 2.8c-d) as well as plateau behavior that is very likely to cause material stability issues, due to the buckling transition, (and has historically done so) when using Sandia’s current workhorse models for flexible foams, Hyperfoam and Flex Foam. A Stability-informed Hyperfoam parameterization procedure is developed and executed to calibrate a hyperfoam model for the EF4003 room temperature, transversely loaded data. A rise orientation parameterization was not attempted due to localization in the experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Snowmass2021 Topical Group Report from AF07: Targets and Sources

For the next multi-megawatt accelerator generation, targets and other beam-intercepting components will face even more severe challenges due to the higher power densities, higher energy, and higher radiation. A comprehensive research and development program must be implemented to address the challenges. International collaborations such as RaDIATE or High Power Targetry Workshop should be leveraged and expanded to accelerate knowledge gain and avoid duplicated efforts. The next generation of high power targets will need novel designs allowing better high heat flux cooling methods, novel materials, advanced simulations, and better instrumentation. Four main R&D tracks were identified and discussed for targets. For electron sources, current state of art and challenges we are facing for key components such as cathodes, guns and injector design for sources R&D are presented for highly polarized electrons and unpolarized high current high brightness beams. For ion sources such as electron cyclotron resonance ion source (ECRIS), laser ion source (LIS), charge breeders, status of development are reviewed, and areas require investment for future R&D are discussed separately. Facilities critical for various source development are recommended.

43 PARTICLE ACCELERATORS↗