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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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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Interface diagnostics platform for thin-film solid-state batteries

Understanding the impedances of battery materials and their interfaces remains a major challenge, usually addressed by electrochemical impedance spectroscopy (EIS) where frequency-dependent complex impedance of full battery cells is measured and then modeled by a network of connected electrical elements. As conventionally applied, this approach produces ambiguity in that (1) multiple different network configurations may fit the data convincingly and (2) the method offers no direct association of the electrical elements with physical features of the battery. Here we present a new methodology that resolves both sources of ambiguity, enabled by expanding the experimental scope to directly inform the configuration of elements and their parameters in the network model. We demonstrate this methodology using thin film fabrication of solid state battery devices patterned by shadow masked sputter deposition, so that diagnostic devices corresponding to individual interface and material components can be fabricated simultaneously with full cell batteries. EIS models for the diagnostic devices can then be connected to form full cell networks whose topology matches the well-known physical configuration of the battery. When connected in this way, the full network model – made from connecting the diagnostic device EIS models – fits the full cell EIS data. For the case of a thin film solid state battery composed of amorphous silicon anode, lithium phosphorus oxynitride (LiPON) solid electrolyte, and lithium vanadium oxide (Li x V 2 O 5 ) cathode, we show that the approach allows us to identify ionic impedance/conductivity of the cathode/electrolyte as a limiting impedance and the anode/electrolyte interface cycling instability as a primary degradation factor.

25 ENERGY STORAGE↗
DOE OSTI2025

Application-specific machine-learned interatomic potentials: exploring the trade-off between DFT convergence, MLIP expressivity, and computational cost

Machine-learned interatomic potentials (MLIPs) are revolutionizing computational materials science and chemistry by offering an efficient alternative to ab initio molecular dynamics (MD) simulations. However, fitting high-quality MLIPs remains a challenging, time-consuming, and computationally intensive task where numerous trade-offs have to be considered, e.g., How much and what kind of atomic configurations should be included in the training set? Which level of ab initio convergence should be used to generate the training set? Which loss function should be used for fitting the MLIP? Which machine learning architecture should be used to train the MLIP? The answers to these questions significantly impact both the computational cost of MLIP training and the accuracy and computational cost of subsequent MLIP MD simulations. In this study, we use a configurationally diverse beryllium dataset and quadratic spectral neighbor analysis potential. We demonstrate that joint optimization of energy versus force weights, training set selection strategies, and convergence settings of the ab initio reference simulations, as well as model complexity can lead to a significant reduction in the overall computational cost associated with training and evaluating MLIPs. This opens the door to computationally efficient generation of high-quality MLIPs for a range of applications which demand different accuracy versus training and evaluation cost trade-offs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The active CGCG 077-102 NED02 galaxy within the Abell 2063 galaxy cluster

Context.Within the framework of investigating the link between the central super massive black holes in the cores of galaxies and the galaxies themselves, we detected a variable X-ray source in the center of CGCG 077-102 NED02, which is a member of the CGCG 077-102 galaxy pair within the Abell 2063 cluster of galaxies. Aims.Our goal is to combine X-ray and optical data to demonstrate that this object harbors an active super massive black hole in its core, and to relate this to the dynamical status of the galaxy pair within the Abell 2063 cluster. Methods.We usedChandraandXMM-Newtonarchival data to derive the X-ray spectral shape and variability. We also obtained optical spectroscopy to detect the expected emission lines that are typically found in active galactic nuclei. Finally, we used public ZTF imaging data to investigate the optical variability. Results.There is no evidence of multiple X-ray sources or extended components within CGCG 077-102 NED02. Single X-ray spectral models fit the source well. We detect significant, nonrandom inter-observation 0.5–10 keV X-ray flux variabilities, for observations separated by ∼4 days for short-term variations and by up to ∼700 days for long-term variations. Optical spectroscopy points toward a passive galaxy for CGCG 077-102 NED01 and a Seyfert for CGCG 077-102 NED02. The classification of CGCG 077-102 NED02 is also consistent with its X-ray luminosity of over 10 42 erg s −1 . We do not detect short-term variability in the optical ZTF light curves. However, we find a significant long-term stochastic variability in theg-band that can be well described by the damped random walk model with a best-fit characteristic damping timescale ofτ DRW = 30 −12 +28 days. Finally, the CGCG 077-102 galaxy pair is deeply embedded within the Abell 2063 potential, with a long enough history within this massive structure to have been affected by the influence of this cluster for a long time. Conclusions.Our observations point toward a moderately massive black hole in the center of CGCG 077-102 NED02 of ∼10 6 M ⊙ . As compared to another similar pair in the literature, CGCG 077-102 NED02 is not heavily obscured, perhaps because of the surrounding intracluster medium ram-pressure stripping.

Astronomy & Astrophysics↗
DOE OSTI2024

Localizing the non-thermal X-ray emission of PSR J2229+6114 from its multi-wavelength pulse profiles

Context.Pulsars are detected over the whole electromagnetic spectrum, from radio wavelengths up to very high energies, in the GeV-TeV range. While the radio emission site for young pulsars is well constrained to occur at altitudes about several percent of the light-cylinder radius andγ-ray emission is believed to be produced in the striped wind, outside the light cylinder, the non-thermal X-ray production site remains unknown. Aims.The aim of this Letter is to localize the non-thermal X-ray emission region based on a multi-wavelength pulse profile fitting for PSR J2229+6114, which stands as a particularly good candidate given its high X-ray brightness. Methods.Based on the geometry deduced from the joint radio andγ-ray pulse profiles, we fixed the magnetic axis inclination angle and the line-of-sight (LoS) inclination angle. However, we left the region of X-ray emission unlocalized, setting it somewhere between the surface and the light cylinder. We localized this region and its extension by fitting the X-ray pulse profile as observed by the NICER,NuSTAR, and RXTE telescopes in the ranges of 2–7 keV, 3–10 keV, and 9.4–22.4 keV, respectively. Results.We constrained the non-thermal X-ray emission to arise from altitudes between 0.2 r L and 0.55 r L wherer L is the light-cylinder radius. The magnetic obliquity is approximatelyα ≈ 45° −50° and the LoS inclination angle isζ ≈ 32° −48°. Conclusions.This Letter is among the first works to offer a tight constraint on the location of non-thermal X-ray emission from pulsars. We plan to apply this procedure to several other promising candidates to confirm this new result.

Astronomy & Astrophysics↗
DOE OSTI2024

The putative center in NGC 1052

Context. Many active galaxies harbor powerful relativistic jets, however, the detailed mechanisms of their formation and acceleration remain poorly understood.Aims. To investigate the area of jet acceleration and collimation with the highest available angular resolution, we study the innermost region of the bipolar jet in the nearby low-ionization nuclear emission-line region (LINER) galaxy NGC 1052.Methods. We combined observations of NGC 1052 taken with VLBA, GMVA, and EHT over one week in the spring of 2017. Our study is focused on the size and continuum spectrum of the innermost region containing the central engine and the footpoints of both jets. We employed a synchrotron-self absorption model to fit the continuum radio spectrum and we combined the size measurements from close to the central engine out to ∼1 pc to study the jet collimation.Results. For the first time, NGC 1052 was detected with the EHT, providing a size of the central region in-between both jet bases of 43 μas perpendicular to the jet axes, corresponding to just around 250 RS (Schwarzschild radii). This size estimate supports previous studies of the jets expansion profile which suggest two breaks of the profile at around 3 × 103 RS and 1 × 104 RS distances to the core. Furthermore, we estimated the magnetic field to be 1.25 Gauss at a distance of 22 μas from the central engine by fitting a synchrotron-self absorption spectrum to the innermost emission feature, which shows a spectral turn-over at ∼130 GHz. Assuming a purely poloidal magnetic field, this implies an upper limit on the magnetic field strength at the event horizon of 2.6 × 104 Gauss, which is consistent with previous measurements.Conclusions. The complex, low-brightness, double-sided jet structure in NGC 1052 makes it a challenge to detect the source at millimeter (mm) wavelengths. However, our first EHT observations have demonstrated that detection is possible up to at least 230 GHz. This study offers a glimpse through the dense surrounding torus and into the innermost central region, where the jets are formed. This has enabled us to finally resolve this region and provide improved constraints on its expansion and magnetic field strength.Key words: methods: observational / techniques: high angular resolution / techniques: interferometric / galaxies: active / galaxies: jets / galaxies: Seyfert⋆⋆ NASA Hubble Fellowship Program, Einstein Fellow.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Value-added catalog of physical properties for more than 1.3 million galaxies from the DESI survey

We present an extensive catalog of the physical properties of more than a million galaxies investigated with the Dark Energy Spectroscopic Instrument (DESI), one of the largest spectroscopic surveys to date. Spanning a full range of target types, including emission-line galaxies, luminous red galaxies, and quasars, our survey encompasses an unprecedented range of spectroscopic redshifts, all the way from 0 to 6. The physical properties, such as stellar masses and star formation rates, were derived via the CIGALE spectral energy distribution (SED) fitting code accounting for the contribution coming from active galactic nuclei (AGNs). Based on the modeling of the optical-mid-infrared (grz supplemented with WISE photometry) SEDs, we studied the galaxy properties with respect to their location on the main sequence. We have revised the dependence of stellar mass estimates on model choices and on the availability of WISE photometry. Indeed, the WISE data are required to minimize the misclassification of star-forming galaxies as AGNs. The lack of WISE bands in SED fits leads to elevated AGN fractions for 68% of star-forming galaxies identified using emission line diagnostic diagrams, but this does not significantly affect their stellar mass or star formation estimates.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

ZTF SN Ia DR2: Improved SN Ia colors through expanded dimensionality with SALT3+

Context. Type Ia supernovae (SNe Ia) are a key probe in modern cosmology, as they can be used to measure luminosity distances at gigaparsec scales. Models of their light curves are used to project heterogeneous observed data onto a common basis for analysis. Aims. The SALT model currently used for SN Ia cosmology describes SNe as having two sources of variability, accounted for by a color parameter c , and a “stretch” parameter x 1 . We extend the model to include an additional parameter we label x 2 , to investigate the cosmological impact of currently unaddressed light-curve variability. Methods. We constructed a new SALT model, that we dub “SALT3+”. This model was trained by an improved version of the SALTshaker code, using training data combining a selection of the second data release of cosmological SNe Ia from the Zwicky Transient Facility and the existing SALT3 training compilation. Results. We find additional, coherent variability in supernova light curves beyond SALT3. Most of this variation can be described as phase-dependent variation in g − r and r − i color curves, correlated with a boost in the height of the secondary maximum in i -band. These behaviors correlate with spectral differences, particularly in line velocity. We find that fits with the existing SALT3 model tend to address this excess variation with the color parameter, leading to less informative measurements of supernova color. We find that neglecting the new parameter in light-curve fits leads to a trend in Hubble residuals with x 2 of 0.039 ± 0.005 mag, representing a potential systematic uncertainty. However, we find no evidence of a bias in current cosmological measurements. Conclusions. We conclude that extended SN Ia light-curve models promise mild improvement in the accuracy of color measurements, and corresponding cosmological precision. However, models with more parameters are unlikely to substantially affect current cosmological results.

Kenworthy, W. D. (ORCID:0000000251535983)↗
DOE OSTI2025

Weak lensing mass-richness relation of redMaPPer clusters in LSST DESC DC2 simulations

Cluster scaling relations are key ingredients in cluster abundance-based cosmological studies. In optical cluster cosmology, where clusters are detected through their richness, cluster-weak gravitational lensing has proven to be a powerful tool to constrain the cluster mass-richness relation. This work is conducted as part of the Dark Energy Science Collaboration (DESC), which aims to analyze the Legacy Survey of Space and Time (LSST) of the Vera C. Rubin Observatory, starting in 2026. Cluster properties inferred from weak lensing, such as mass, suffer from several sources of bias. In this paper, we aim to test the impact of modeling choices and observational systematics in cluster lensing on the inference of the mass-richness relation. We constrained the mass-richness relation of 3600 clusters detected by the redMaPPer algorithm in the cosmoDC2 extragalactic mock catalog of the LSST DESC DC2 simulation, covering 440 deg 2 , using number count measurements and either stacked weak lensing profiles or mean cluster masses in several intervals of richness (20 ≤ λ ≤ 200) and redshift (0.2 ≤ z ≤ 1). We provide the first constraints on the redMaPPer cluster mass-richness relation detected in cosmoDC2. We find that for an LSST-like source galaxy density, our constraints are robust to changes in the concentration-mass relation, as well as the dark matter density profile modeling choices, when source redshifts and shapes are perfectly known. We find that photometric redshift uncertainties can introduce bias at the 1σ level, which could be mitigated by an overall correction factor fitted jointly with the scaling parameters. We find that including positive shear-richness covariance in the fit shifts the results by up to 0.5σ. Our constraints also offer a fair comparison to a fiducial mass-richness relation, obtained from matching cosmoDC2 halo masses to redMaPPer-detected cluster richness results.

galaxy clusters↗
DOE OSTI2025

Missing components in ΛCDM from DESI Y1 baryonic acoustic oscillation measurements: Insights from redshift remapping

We explore transformations of the Friedman-Lemaître-Robertson-Walker (FLRW) metric and cosmological parameters that align with observational data while aiming to gain insights into potential extensions of standard cosmological models. We modified the FLRW metric by introducing a scaling factor, e 2Θ(a) –the cosmological scaling function (CSF), which alters the standard relationship between cosmological redshift and the cosmic scale factor without affecting angular measurements or cosmic microwave background (CMB) anisotropies. Using data from DESI Year 1, Pantheon+ supernovae, and the Planck CMB temperature power spectrum, we constrained both the CSF and cosmological parameters through a Markov chain Monte Carlo approach. Our results indicate that the CSF model fits observational data with a lower Hubble constant (although it is compatible with the value given by Planck 2018 within 1σ) and is predominantly dark matter dominated. Additionally, the CSF model produces temperature and lensing power spectra similar to those predicted by the standard model, though with lower values in the CSF model at large scales. We also checked that when fitting a CSF model without dark energy to the data, we obtain a more negative conformal function. This suggests that the CSF model may offer hints about missing elements and opens up a new avenue for exploring physical interpretations of cosmic acceleration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Unveiling Structural Heterogeneity and Imbalance of Gold Decahedral Nanoparticles using Four-dimensional Scanning Transmission Electron Microscopy

Multi-twinned structures have been observed in technologically important crystal systems, for example diamond cubic and face-centered cubic (FCC) lattices, that include materials such as diamond, silicon, a wide range of noble metals, and their nanoscale counterparts. Beyond atomic building blocks, the special arrangements also occur in the self-assembly of nanoparticles (NP) and μm-sized colloidal particles and occupy parts of their phase diagrams. Spanning a wide range of length scales, the universality of the structures arises when the systems attempt to achieve multitwinned structures by overcoming geometric misfits during minimizing surface energies with entirely {111} or close-packing facets. While it is fundamental to understand how strain is sustained upon twinned structures and symmetry breaking, the knowledge will be paramount in practical aspects such as guiding and controlling the thin film growth, anisotropic NP growth, and self-assembly of NPs. Au decahedral (Dh) NP, as the most prevalent multi-twinned model system, fits five tetrahedral motifs into a circle by sharing an axis resulting in a geometric misfit angle of 7.35°, or a disclination with power of -7.35°. Postulating how Au FCC lattice adopts the misfit, theoretical models have been developed to address the underlying lattice symmetry and inhomogeneous strain distribution separately. Yet, experimental reports regarding the former have been limited due to the relatively large X-ray beam sizes that do not fit the sizes of NPs. On the other hand, though the latter has been widely adapted in the thermodynamics of small (<10 nm) multi-twinned nanoparticles, previous literature has shown that, at edge length of 17 nm, the theory’s is invalidated by shear strain that is observed in a defect-free Au Dh NP by high-resolution transmission electron microscopy (HR-TEM) imaging. Though the advancement of aberrationcorrected scanning transmission electron microscopy (AC-STEM) imaging and ab initio calculation techniques brings new opportunities, along with challenges in complicated image analysis and limitation in particle size (usually below 10 nm), the gap between nanoscale and mesoscale has never been extended to gain insight from atomic system with straightforward interaction potentials.

4D-STEM↗
DOE OSTI2024

Wavelength modulation laser-induced fluorescence for plasma characterization

Laser-Induced Fluorescence (LIF) spectroscopy is an essential tool for probing ion and atom velocity distribution functions (VDFs) in complex plasmas. VDFs carry information about the kinetic properties of species that is critical for plasma characterization. Accurate interpretation of these functions is challenging due to factors such as multicomponent distributions, broadening effects, and background emissions. Our research investigates the use of Wavelength Modulation (WM) LIF to enhance the sensitivity of VDF measurements. Unlike standard Amplitude Modulation (AM) methods, WM–LIF measures the derivative of the LIF signal. This approach makes variations in VDF shape more pronounced. VDF measurements with WM–LIF were investigated with both numerical modeling and experimental measurements. The developed model enables the generation of both WM and AM signals, facilitating comparative analysis of fitting outcomes. Experiments were conducted in a weakly collisional argon plasma with magnetized electrons and non-magnetized ions. Measurements of the argon ion VDFs employed a narrow-band tunable diode laser, which scanned the 4p 4 D 7/2 –3d 4 F 9/2 transition centered at 664.553 nm in vacuum. A lock-in amplifier detected the second harmonic WM signal, which was generated by modulating the laser wavelength with an externally controlled piezo-driven mirror of the diode laser. Finally, our findings indicate that the WM–LIF signal is more sensitive to fitting parameters, allowing for better identification of VDF parameters such as the number of distribution components, their temperatures, and velocities. In addition, WM–LIF can serve as an independent method to verify AM measurements and is particularly beneficial in environments with substantial light noise or background emissions, such as those involving thermionic cathodes and reflective surfaces.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Increased accuracy and signal-to-noise ratio through recent improvements in infra-red video bolometer fabrication and calibration

The infra-red video bolometer (IRVB) is a diagnostic equipped with an infra-red camera that measures the total radiated power in thousands of lines of sight within a large field of view. Recently validated in MAST-U [Fderici et al., Rev. Sci. Instrum. 94, 033502 (2023)], it offers a high spatial resolution map of the radiated power in the divertor region, where large gradients are expected. The IRVB’s sensing element comprises a thin layer of high Z absorbing material, typically platinum, usually coated with carbon to reduce reflections [Peterson et al., Rev. Sci. Instrum. 79, 10E301 (2008)].Here, the possibility of using a relatively inert material such as titanium, is explored that can be produced in layers up to 1 μm compared to 2.5 μm for Pt and then coat it with Pt of the desired thickness (0.3 μm per side here) and carbon. This leads to a higher temperature signal (about 3 times) and better spatial resolution (about 4 times), resulting in higher accuracy in the measured power [Peterson et al., Rev. Sci. Instrum. 79, 10E301 (2008)]. This assembly is also expected to improve foil uniformity, as the Pt layer is obtained via deposition rather than mechanical processes [Mukai et al., Rev. Sci. Instrum. 87, 2014 (2016)].Given its multi-material composition, measuring the thermal properties of the foil assembly is vital. Various methods using a calibrated laser as a heat source have been developed, analyzing the temperature profile shape [Sano et al., Plasma and Fusion Res. 7, 2405039 (2012)] and [Mukai et al., Rev. Sci. Instrum. 89, 10E114 (2018)] or fitting the calculated laser power for different intensities and frequencies [Fderici et al., Rev. Sci. Instrum. 94, 033502 (2023)]. Here, a simpler approach is presented, which relies on analyzing the separate components of the foil heat equation for a single laser exposure in a given area. This can then be iterated over the entire foil to capture local deviations.

Magnetic Fusion Energy↗
DOE OSTI2025

Continuum shock mixture models for Ni+Al multilayers: Individual layers and bulk equations of state

Continuum shock mixture models are reviewed and applied to determine the equations of state for five different compositions of Ni x Al y ⁠, as well as bulk Ni+Al reactive multilayers, by combining the fundamental property data for elemental nickel and aluminum. From the literature, we down-select and evaluate two analytical models for the mixture Hugoniot, i.e., the well-known method of kinetic energy averaging (KEA) and a recent model proposed by Jordan and Baer [J. Appl. Phys. 111, 083516 (2012)]. Fundamentally, the former method assumes pressure equilibrium, whereas the latter assumes a common particle velocity and mixture sound speed from compressible two-phase cavitating flows. Additionally, we construct thermodynamically complete equations of state by fitting Einstein oscillator series models for the specific heat at constant volume. Finally, the solid solution approximation is invoked for intermetallic compositions, which are not strictly physical mixtures. Overall, the KEA model provides a better fit to the available Ni x Al y and Ni+Al multilayer shock compression data; however, there are combinations of material properties where the performance of these two models is thought to be reversed. Moreover, the results of this work include the first analytical solution of Jordan–Baer that does not require numerical root finding, as well as proposed modifications to the Einstein oscillator series to incorporate some effects of local pressure–temperature equilibrium and reaction–diffusion. Future work is planned that will use these equations of state in mesoscale simulations to study shock-induced reaction in Ni+Al multilayers, and the intended application is illustrated with a brief 2D hydrocode example.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Sequential spectral line analysis for accurate density and temperature diagnosis of laboratory opacity measurements

The accuracy of iron opacity calculated in stellar interiors has been questioned since the discovery of the “solar problem” and the discrepancies between the measured and modeled iron opacity reported in 2015. Experimental opacity benchmarks require accurate temperature and density measurements, which were inferred by analyzing tracer magnesium spectra in those experiments. Could the observed discrepancy be explained by insufficient accuracy in the inferred temperature, density, and their uncertainties? Previous analyses may have yielded biased results due to three limitations: (1) simultaneous multi-line fitting, (2) approximations in line-shape models, and (3) exclusion of certain spectral lines due to insufficient background characterization. Notably, the first issue is a common concern for many inversion methods, including Bayesian inferences. We present a refined analysis method that overcomes these limitations, applied to three categories of iron opacity experiments (Anchor 1, 2, and 3). In particular, the sequential fitting method yields unbiased results with more realistic uncertainties by accounting for line inconsistencies in the parameter uncertainties. The average electron temperature and density values are 162 ± 6 eV and (7.0 ± 1.9) × 10 21 cm −3 for six Anchor 1 experiments, 189 ± 7 eV and (3.4 ± 0.3) × 10 22 cm −3 for 21 Anchor 2 experiments, and 201 ± 6 eV and (4.8 ± 1.1) × 10 22 cm −3 for nine Anchor 3 experiments. These results show ∼4% temperature and ∼20% density reproducibility over a decade, which also aligns with the inferred parameter uncertainties. In conclusion, the resulting temperature and density uncertainties lead to a quasi-continuum iron opacity variation of ±4%–7% for wavelengths below 9.5 Å, which is insufficient to explain the significant model-data discrepancies reported in 2015.

Absorption spectroscopy↗
DOE OSTI2025

The Langdon effect in laser plasmas: Absorption and conduction

A plasma heated by inverse bremsstrahlung absorption of laser light develops a non-Maxwellian electron distribution function, called the Langdon effect [A. B. Langdon, Phys. Rev. Lett. 44, 575 (1980)]. These non-Maxwellian distributions are sufficiently long-lived to impact the absorption processes itself as well as the transport of heat by electrons. The theory of the Langdon effect in a homogeneous plasma is reviewed to clarify some aspects of Langdon's derivation as well as to confirm that the widely used super-Gaussian approximation works fairly well to describe the shape of the distribution function and reduction of the absorption rate. The Langdon effect on thermal conduction in an inhomogeneous plasma is developed by considering perturbations in a homogeneous absorbing plasma, which develops a heat flux due to both temperature and density gradients. A practical theory of the heat flux is developed by fitting the results of Vlasov–Fokker–Planck simulations, which avoids several approximations that compromised the usefulness of past theoretical predictions, most critically, the effect of electron–electron collisions on the fluxes. The present fits parameterize the coefficients of the temperature gradient (thermal conductivity) and the density gradient for a plasma of any ionization state and for any laser intensity where the theory of the Langdon effect remains locally valid. It is expected that this generalized theory of heat flow in an absorbing plasma will improve the predictive capability of radiation-hydrodynamics simulations of laser-produced plasmas, especially those formed in inertial confinement fusion experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Improved loss functions for machine-learned atomic potentials

Machine learning (ML) has become an invaluable tool across a wide array of domains in science as researchers find new ways to leverage its predictive power. This is especially true in chemistry, where ML is used to fit chemical properties or desirable attributes to the local structure of molecules and materials. In the pursuit of greater accuracy, it is relatively simple to increase the size or complexity of such models, although this often requires simultaneously seeking larger datasets in order to both fit and interpret the larger number of parameters. However, it is equally important to assess the quality and relative importance of the data and how these factors impact the training process. We, therefore, investigate the impact of using different loss functions for training neural network potentials (NNPs), as the loss function defines the error and parameter gradients used to train the NNP. In particular, we test the mean-squared error and Huber loss functions and, using insight from these functions, derive a new loss function based on the Asinh function, which yields significant improvement in the accuracy and generality of NNPs. We show that by discounting/minimizing errors and anomalies in the optimization process, both the Huber and Asinh loss functions improve the training of NNPs, leading to a final potential with a greater effective dimensionality.

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

Robust quantification of the diamond nitrogen-vacancy center charge state via photoluminescence spectroscopy

Nitrogen vacancy (NV) centers in diamond are at the heart of many emerging quantum technologies, all of which require control over the NV charge state. Hence, methods for quantification of the relative photoluminescence intensities of the NV 0 and NV − charge states, i.e., a charge state ratio, are vital. Several approaches to quantify NV charge state ratios have been reported but are either limited to bulk-like NV diamond samples or yield qualitative results. We propose an NV charge state quantification protocol based on the determination of sample- and experimental setup-specific NV 0 and NV − reference spectra. The approach employs blue (400–470 nm) and green (480–570 nm) excitation to infer pure NV 0 and NV − spectra, which are then used to quantify NV charge state ratios in subsequent experiments via least squares fitting. We test our dual excitation protocol (DEP) for a bulk diamond NV sample and 20 and 100 nm nanodiamond particles and compare results with those obtained via other commonly used techniques such as zero-phonon line fitting and non-negative matrix factorization. We find that DEP can be employed across different samples and experimental setups and yields consistent and quantitative results for NV charge state ratios that are in agreement with our understanding of NV photophysics. By providing robust NV charge state quantification across sample types and measurement platforms, DEP will support the development of NV-based quantum technologies.

Color center laser spectroscopy↗
DOE OSTI2025

Bridging material models across scales: An integrated approach to equation of state and molecular dynamics modeling of copper

New uncertainty-aware equation of state (EOS) and electrical conductivity (EC) models for copper have been developed. The multiphase EOS/EC models are fit to experimental solid/liquid EC isobar measurements as well as density-functional theory molecular dynamics (DFT-MD) EC calculations in both expanded and compressed regimes (0.1–16 g/ cm 3 ⁠). The liquid and solid EOS phases were fit to available experimental data along with additional DFT-MD data over the same range as the EC. Leveraging the DFT-MD data, a corresponding machine-learned interatomic potential (MLIAP) for copper was trained using genetic-algorithm optimization. The copper MLIAP was constrained by EOS shock points at high compressions. The final EOS bounded MLIAP proves to be stable over a large density range (approximately 0.1–20 g/ cm 3 ) with good agreement to an isothermal compression curve, shock Hugoniot, and liquid speed of sound measurements at high pressures (100s of GPa).

Acoustic measurements and instrumentation↗