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DOE OSTI2022

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

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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Effects of filling, strain, and electric field on the Néel vector in antiferromagnetic CrSb

CrSb is a layered antiferromagnet (AFM) with perpendicular magnetic anisotropy, a high Néel temperature, and large spin-orbit coupling (SOC), which makes it interesting for AFM spintronic applications. To elucidate the various mechanisms of Néel vector control, the effects of strain, band filling, and electric field on the magnetic anisotropy energy (MAE) of bulk and thin-film CrSb are determined and analyzed using density functional theory. The MAE of the bulk crystal is large (1.2 meV per unit cell). Due to the significant ionic nature of the Cr-Sb bond, finite slabs are strongly affected by end termination. Truncation of the bulk crystal to a thin film with one surface terminated with Cr and the other surface terminated with Sb breaks inversion symmetry, creates a large charge dipole and average electric field across the film, and breaks spin degeneracy, such that the thin film becomes a ferrimagnet. The MAE is reduced such that its sign can be switched with realistic strain, and the large SOC gives rise to an intrinsic voltage controlled magnetic anisotropy. A slab terminated on both faces with Cr remains a compensated AFM, but with the compensation occurring nonlocally between mirror-symmetric Cr pairs. In-plane alignment of the moments is preferred, the magnitude of the MAE remains large, similar to that of the bulk, and it is relatively insensitive to filling.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Strain-induced majority carrier inversion in ferromagnetic epitaxial LaCo O 3 - δ thin films

Tensile-strained LaCoO 3-δ thin films are ferromagnetic, in sharp contrast to the zero-spin bulk, although no clear consensus has emerged as to the origin of this phenomenon. While magnetism has been heavily studied, relatively little attention has been paid to electronic transport, due to the insulating nature of the strain-stabilized ferromagnetic state. Here, structure, magnetism, and transport are studied in epitaxial LaCoO 3-δ films (10–22-nm thick) on various substrates (from 1.4% compressive to 2.5% tensile strain), using synchrotron x-ray diffraction, scanning probe and transmission electron microscopy, magnetometry, polarized neutron reflectometry, resistivity, and Hall effect. High quality, smooth films are obtained, exhibiting superstructures associated with both oxygen vacancy ordering and periodic in-plane ferroelastic domains. Consistent with prior work, ferromagnetism with an approximately 80–85 K Curie temperature is observed under tension; polarized neutron reflectometry confirms a relatively uniform magnetization depth profile, albeit with interfacial dead layer formation. Electrical transport is found to have similar semiconducting nature to bulk, but with reduced resistivity and activation energy. Hall effect measurements, however, reveal a striking inversion of the majority carrier type, from p-type in the bulk and under compression to n-type under tension. While thus far overlooked, ferromagnetism in epitaxial LaCoO 3-δ films is thus directly correlated with n-type behavior, providing important insight into the ferromagnetic state in this system. Here, aided by density functional theory calculations, these results are interpreted in terms of tensile-strain-induced orbital occupation and band structure changes, including a rapid decrease in effective mass at the e g -derived conduction band minimum, and corresponding increase at the valence band maximum.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Lateral variation in upper mantle temperature and composition beneath mid-ocean ridges inferred from shear-wave propagation, geoid, and bathymetry

Resolution of both the extent and mechanism of lateral heterogeneity in the upper mantle constraints the nature and scales of mantle convection. Oceanic regions are of particular interest as they are likely to provide the closest glimpse at the patterns of temperature anomalies and convective flow in the upper mantle because of their young age and simple crustal structure relative to continental regions. Lateral variations were determined in the seismic velocity and attenuation structure of the lithosphere and astenosphere beneath the oceans, and these seismological observations were combined with the data and theory of geoid and bathymetry anomalies in order to test and improve current models for seafloor spreading and mantle convection. Variations were determined in mantle properties on a scale of about 1000 km, comparable to the thickness of the upper mantle. Seismic velocity, geoid, and bathymetry anomalies are all sensitive to variations in upper mantle density, and inversions were formulated to combine quantitatively these different data and to search for a common origin. Variations in mantle density can be either of thermal or compositional origin and are related to mantle convection or differentiation.

Sheehan, Anne Francis↗

NASA NTRS1993

Retrieval of temperature profiles from Martian infrared spectra

In theory, a thermal emission spectrum of Mars (220-1600 cm(exp -1)) contains a wealth of information about the composition and thermal structure of the atmosphere and surface. However, in practice, the ability to retrieve quantitative information from the spectrum is limited by a number of factors including (1) the ill-posed nature of the spectral inversion problem and the resulting nonuniqueness of all solutions; (2) assumptions built into any spectral inversion program; (3) uncertainties in surface pressure, temperature, and emissivity; and (4) uncertainties in the optical properties of atmospheric aerosols. Below, factors (1) and (2) are discussed as fundamental limitations on temperature retrievals from Mariner 9 Infrared Interferometer Spectrometer (IRIS) spectra. In preparation for the Mars Observer mission and the return of tens of thousands of infrared spectra per day from the Thermal Emission Spectrometer (TES), we have developed a fast inversion algorithm to retrieve temperature structure and aerosol opacity from the infrared spectra. The derived atmospheric models will be used to provide the atmospheric contribution to the TES spectra, so that the thermal emission spectra of the underlying surface can be determined for making mineralogical identifications. As a test of our algorithm, we are undertaking a systematic analysis of the entire Mariner 9 Infrared Interferometric Spectrometer (IRIS) dataset of 21,000 plus spectra. While portions of the IRIS dataset have been previously analyzed, the lack of a speedy and robust algorithm to invert the IRIS spectra to retrieve temperature profiles and aerosol opacities has been a major impediment to a truly comprehensive analysis.

Mcmillan, W. Wallace↗

NASA NTRS2018

An Efficient Inverse Finite Element Method for Shape and Stress Sensing of Laminated Composite and Sandwich Plates and Shells

The inverse Finite Element Method (iFEM) is a revolutionary methodology for real-time reconstruction of full-field structural displacements and stresses in structures that are instrumented with strain sensors. This inverse problem is commonly referred to as shape and stress sensing, which is well-recognized as an enabling technology for structural health monitoring systems. In this study, an improved iFEM formulation is proposed for shape and stress sensing of laminated composite and sandwich plates and shells. The formulation includes the kinematics of a shear deformation plate theory known as Refined Zigzag Theory (RZT) as its baseline. The present iFEM formulation is based upon the minimization of a weighted-least-squares functional that uses the complete set of section strains of RZT. The improved iFEM methodology is applicable for shape and stress sensing of thin and moderately thick plate and shell structures involving a relatively small number of strain gauges. The main advantage of the current formulation is that highly accurate through-the-thickness distributions of displacements, strains, and stresses are attainable using an element based on simple C0-continuous displacement interpolation functions. A three-node inverseshell element, named i3-RZT, is developed. Two example problems are examined in detail: (1) a simply supported rectangular laminated composite plate and (2) a wedge structure with a hole near one of the clamped ends. For both problems, the experimental strain data are generated numerically by the direct finite element analysis using high-fidelity discretizations. These strains are then regarded as the experimental strains obtained from surface mounted strain gauges or embedded fiber Bragg grating (FBG) sensors. The numerical results demonstrate the superior capability and potential applicability of the i3- RZT/iFEM methodology for performing accurate shape and stress sensing of complex composite structures.

Kefal, Adnan↗

DOE OSTI2025

Generalizable machine learning potentials for quantum-accurate predictions of non-equilibrium behavior in 2D materials

Machine learning interatomic potentials (ML-IAPs) are emerging as transformative tools in materials modeling, promising quantum-level accuracy at a fraction of the computational cost. However, their ability to generalize beyond equilibrium configurations and to reliably capture defect- and temperature-driven behavior remains underexplored. Here, we develop and benchmark two state-of-the-art ML-IAPs, Spectral Neighbor Analysis Potential (SNAP) and Allegro, on a comprehensive dataset for monolayer MoSe₂. Using density functional theory (DFT) as the reference, we evaluate their performance in capturing stress–strain behavior, phase transition energetics, defect evolution, edge stability, and fracture toughness. Allegro, a deep equivariant neural network potential, surpasses both SNAP and the classical Tersoff potential in accuracy, efficiency, and transferability. Importantly, both ML potentials accurately reproduce experimental fracture measurements and ab initio predictions of inversion domain formation—phenomena well beyond their training sets. Our findings establish ML-IAPs as viable replacements for traditional force fields in the study of non-equilibrium mechanical phenomena, enabling large-scale, high-fidelity simulations in 2D materials and beyond. In conclusion, this work provides a broadly applicable framework for data-driven modeling of structural and functional transformations under extreme conditions.

2D materials↗

NASA NTRS1971

Feasibility study for automatic reduction of phase change imagery

The feasibility of automatically reducing a form of pictorial aerodynamic heating data is discussed. The imagery, depicting the melting history of a thin coat of fusible temperature indicator painted on an aerodynamically heated model, was previously reduced by manual methods. Careful examination of various lighting theories and approaches led to an experimentally verified illumination concept capable of yielding high-quality imagery. Both digital and video image processing techniques were applied to reduction of the data, and it was demonstrated that either method can be used to develop superimposed contours. Mathematical techniques were developed to find the model-to-image and the inverse image-to-model transformation using six conjugate points, and methods were developed using these transformations to determine heating rates on the model surface. A video system was designed which is able to reduce the imagery rapidly, economically and accurately. Costs for this system were estimated. A study plan was outlined whereby the mathematical transformation techniques developed to produce model coordinate heating data could be applied to operational software, and methods were discussed and costs estimated for obtaining the digital information necessary for this software.

Nossaman, G. O.↗

NASA NTRS1976

First order impulsive solutions

A mathematically rigorous derivation is given of first order corrections to multi-impulse approximations to the solutions to space flight optimization problems with bang-bang control. The rocket was subjected to an inverse square gravitational force and to a thrust force with constant magnitude. The mass decreased linearly with time. An optimal impulsive solution was obtained for a problem with given initial and final conditions. The method was then used to obtain first-order corrections to the initial values of the costate variables. Indications are given on how the theory may be extended to higher order corrections. The theory was applied to intercept and rendezvous problems.

Andrus, J. F.↗

NASA NTRS1979

Optical fiber dispersion characterization study

The theory, design, and results of optical fiber pulse dispersion measurements are considered. Both the hardware and software required to perform this type of measurement are described. Hardware includes a thermoelectrically cooled injection laser diode source, an 800 GHz gain bandwidth produce avalanche photodiode and an input mode scrambler. Software for a HP 9825 computer includes fast Fourier transform, inverse Fourier transform, and optimal compensation deconvolution. Test set construction details are also included. Test results include data collected on a 1 Km fiber, a 4 Km fiber, a fused spliced, eight 600 meter length fibers concatenated to form 4.8 Km, and up to nine optical connectors.

Geeslin, A.↗

NASA NTRS2011

Recent Advances on INSAR Temporal Decorrelation: Theory and Observations Using UAVSAR

We review our recent advances in understanding the role of temporal decorrelation in SAR interferometry and polarimetric SAR interferometry. We developed a physical model of temporal decorrelation based on Gaussian-statistic motion that varies along the vertical direction in forest canopies. Temporal decorrelation depends on structural parameters such as forest height, is sensitive to polarization and affects coherence amplitude and phase. A model of temporal-volume decorrelation valid for arbitrary spatial baseline is discussed. We tested the inversion of this model to estimate forest height from model simulations supported by JPL/UAVSAR data and lidar LVIS data. We found a general good agreement between forest height estimated from radar data and forest height estimated from lidar data.

polarimetric SAR interferometry↗

DOE OSTI2020

Isomer-Dependent Reaction Mechanisms of Cyclic Ether Intermediates: cis -23-Dimethyloxirane and trans -23-Dimethyloxirane.

Oxiranes are a class of cyclic ethers formed in abundance during low-temperature combustion of hydrocarbons and biofuels, either via chain-propagating steps that occur from unimolecular decomposition of β-hydroperoxyalkyl radicals (β-˙QOOH) or from reactions of HÒO with alkenes. The cis- and trans-isomers of 2,3-dimethyloxirane are intermediates of n-butane oxidation, and while rate coefficients for β-˙QOOH → 2,3-dimethyloxirane + OH are reported extensively, subsequent reaction mechanisms of the cyclic ethers are not. As a result, chemical kinetics mechanisms commonly adopt simplified chemistry to describe the consumption of 2,3-dimethyloxirane by convoluting several elementary reactions into a single step, which may introduce mechanism truncation error—uncertainty derived from missing or incomplete chemistry. The present research examines the isomerdependence of 2,3-dimethyloxirane reaction mechanisms in support of ongoing efforts to minimize mechanism truncation error. Reaction mechanisms are inferred via the detection of products from Cl-initiated oxidation of both cis-2,3-dimethyloxirane and trans-2,3-dimethyloxirane using multiplexed photoionization mass spectrometry (MPIMS). The experiments were conducted at 10 Torr and temperatures of 650 K and 800 K. To complement the experiments, the enthalpies of stationary points on the ˙R + O 2 surfaces were computed at the ccCA-PS3 level of theory. In total, 28 barrier heights were computed on the 2,3-dimethyloxiranylperoxy surfaces. Two notable aspects are low-lying pathways that form resonance-stabilized ketohydroperoxide-type radicals caused by ˙QOOH ring-opening when the unpaired electron is localized adjacent to the ether group, and cis-trans isomerization of ˙R and ˙QOOH radicals, via inversion, which enable reaction pathways otherwise restricted by stereochemistry. Several species were identified in the MPIMS experiments from ring opening of 2,3-dimethyloxiranyl radicals. Neither of the two conjugate alkene isomers prototypical of ˙R + O 2 reactions were detected. Products were also identified from decomposition of ketohydroperoxide-type radicals. The present work provides the first analysis of 2,3-dimethyloxirane oxidation chemistry and reveals that consumption pathways are complex and require the expansion of submechanisms in chemical kinetics mechanisms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Neutrino masses from low scale partial compositeness

We consider a class of models in which the neutrinos acquire Majorana masses through mixing with singlet neutrinos that emerge as composite states of a strongly coupled hidden sector. In this framework, the light neutrinos are partially composite particles that obtain their masses through the inverse seesaw mechanism. We focus on the scenario in which the strong dynamics is approximately conformal in the ultraviolet, and the compositeness scale lies at or below the weak scale. The small parameters in the Lagrangian necessary to realize the observed neutrino masses can naturally arise as a consequence of the scaling dimensions of operators in the conformal field theory. We show that this class of models has interesting implications for a wide variety of experiments, including colliders and beam dumps, searches for lepton flavor violation and neutrinoless double beta decay, and cosmological observations. At colliders and beam dumps, this scenario can give rise to striking signals involving multiple displaced vertices. The exchange of hidden sector states can lead to observable rates for flavor violating processes such as μ → eγ and μ → e conversion. If the compositeness scale lies at or below a hundred MeV, the rate for neutrinoless double beta decay is suppressed by form factors and may be reduced by an order of magnitude or more. The late decays of relic singlet neutrinos can give rise to spectral distortions in the cosmic microwave background that are large enough to be observed in future experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Smooth periodic gauge satisfying crystal symmetry and periodicity to study high-harmonic generation in solids

Intense lasers can easily drive nonadiabatic transitions of excited electron wave packets across the Brillouin zones, thus transition dipole moments (TDM) between energy bands of solids should be continuous, satisfying crystal symmetry, and periodic at zone boundaries. While current ab initio algorithms are powerful in calculating band structures of solids, they all introduced random phases into the eigenfunctions at each crystal momentum k. In this work, we show how to choose a “smooth-periodic” gauge where TDMs can be smooth versus k, preserving crystal symmetry, as well as maintaining periodic at boundaries. The symmetry properties of TDMs with respect to k ensure the absence of even-order harmonics from MgO with inversion symmetry, while the TDM in the “smooth-periodic” gauge for broken-symmetry ZnO is responsible for even harmonics that were underestimated in previous simulations. These results reveal the importance of correctly treating the complex TDMs that satisfy crystal symmetry and continuous across zone boundaries in nonlinear laser-solid interactions, which has been elusive in most theories so far.

36 MATERIALS SCIENCE↗

NASA NTRS2007

Broken Symmetry and Coherent Structure in MHD Turbulence

Absolute equilibrium ensemble theory for ideal homogeneous magnetohydrodynamic (MHD) turbulence is fairly well developed. Theory and Simulation indicate that ideal MHD turbulence non-ergodic and contains coherent structure. The question of applicability real (i.e., dissipative) MHD turbulence is examined. Results from several very long time numerical simulations on a 64(exp 3) grid are presented. It is seen that coherent structure begins to form before decay dominates over nonlinearity. The connection with inverse spectral cascades and selective decay will also be discussed.

Shebalin, John V.↗

DOE OSTI2025

Observing leptogenesis in action with gravitational waves

Leptogenesis is arguably the best motivated theory of baryogenesis given the discovery of finite neutrino masses, yet its experimental test is elusive given its high energy scale. We discuss gravitational waves (GWs) produced via graviton bremsstrahlung in right-handed neutrino decays during leptogenesis. The presence of right-handed neutrinos in the early universe can lead to a period of early matter domination. In this context, the resultant GW spectrum scales quadratically with the right-handed neutrino mass, while its peak frequency scales inversely with the Yukawa coupling. Detecting such a spectrum would provide strong evidence for leptogenesis and the existence of heavy right-handed neutrinos. We also discuss how the GW spectrum emitted from the thermal plasma is altered by an era of early matter domination. We show that it can mimic the effects of additional relativistic degrees of freedom and a higher reheating temperature, and that information from the graviton bremsstrahlung GW spectrum can break this degeneracy.

baryon asymmetry↗

DOE OSTI2021

Fast and robust all-electron density functional theory calculations in solids using orthogonalized enriched finite elements

Here, we present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham density functional theory calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by augmenting the classical FE basis with atom-centered numerical basis functions, comprising of atomic solutions to the Kohn-Sham problem. Notably, to improve the conditioning, we orthogonalize the enrichment functions with respect to the classical FE basis, without sacrificing the locality of the resultant basis. In addition to improved conditioning, this orthogonalization procedure also renders the overlap matrix block diagonal, greatly simplifying its inversion. Subsequently, we use a Chebyshev polynomial based filtering technique to efficiently compute the occupied eigenspace in each self-consistent field iteration. We demonstrate the accuracy and efficiency of the proposed approach on periodic unit cells and supercells. The benchmark studies show a staggering 130× speedup of the orthogonalized enriched FE basis over the classical FE basis. We also present a comparison of the orthogonalized enriched FE basis with the linearized augmented plane-wave + local orbitals basis, both in terms of accuracy and efficiency. Notably, we demonstrate that the orthogonalized enriched FE basis can handle large system sizes of ~10 000 electrons. Finally, we observe good parallel scalability of our implementation with 92% efficiency at 22× speedup for a system with 620 electrons

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Fission with Exotic Nuclei (Abbreviated Report)

Nuclear fission is a key mechanism involved in the synthesis of heavy elements in the Cosmos and is the primary explanation for the stability of superheavy elements. Nevertheless, our knowledge of fission remains extremely fragmented. Most experiments have been conducted only on a tiny number of stable actinide nuclei and are often incomplete, leading to gaps in our basic understanding of the process. For many radioactive isotopes, basic fission data such as the charge or mass distribution of the fragments is unknown. These gaps cannot always be filled by simulation alone. Common fission models contain too many free parameters and lack predictive power. In contrast, the fundamental theory of fission under development at LLNL is much more predictive, but its current computational cost is too high to be used extensively for data evaluations. A unique window of opportunity to resolve these limitations has recently opened: the U.S. nuclear science community is ramping up major experimental programs at the Facility for Rare Isotope Beams (FRIB, the DOE flagship facility in low-energy nuclear science), and techniques from machine learning have shown great potential to simplify the use of a fundamental, quantum-mechanical theory of fission. This project has two components. On the experimental side, we acquired and deployed at the HIGS facility a new dual Frisch-Grid ionization chamber to measure correlated fragment-mass, kinetic energy, and angular distributions of fission fragments from induced fission. This new device was used to perform measurements of charge, mass and total kinetic energy of fission fragments in the photofission of 238 U and eight gamma-ray beam energies between 6.2 and 13 MeV, which allowed extracting high-precision independent yields for this reaction. The device was also used to perform measurements of the same quantities in the neutron-induced fission of 234 U with monoenergetic beams of energy between 5 and 8 MeV. In parallel, we collaborated with a team at Commissariat à l’énergie atomique et aux énergies alternatives (CEA) to perform a series of measurements of fission yields in inverse kinematics for the two isotopes of 236 U and 240 Pu. The experiment took place at the Grand Accélérateur National d’Ions Lourds in France in June 2023. The deployment of the VAMOS spectrometer with a new array called PISTA allowed determining the excitation energy of the fissioning system within 1 Mega-electronvolts. The second component of the project involved using deep neural networks to build fast and reliable emulators of our current fission models. In an invited paper published in Frontier in Physics, we showed that autoencoders could successfully compress nuclear wavefunctions in nuclear density functional theory. We achieved a dimensionality reduction of the order of two orders of magnitude while keeping the error in the total energy to less than 0.01%. In a second paper submitted to Physical Review Letters in June 2023 with our collaborators at CEA, we showed that variational autoencoders can learn the collective degrees of freedom driving the fission process.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗