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DOE OSTI2022

Elliptic flow of charged particles at midrapidity relative to the spectator plane in Pb–Pb and Xe–Xe collisions

Measurements of the elliptic flow coefficient relative to the collision plane defined by the spectator neutrons v 2 {$Ψ_{SP}$} in collisions of Pb ions at center-of-mass energy per nucleon–nucleon pair $\sqrt{s_{NN}}=$ 2.76 TeV and Xe ions at $\sqrt{s_{NN}}=$ 5.44 TeV are reported. The results are presented for charged particles produced at midrapidity as a function of centrality and transverse momentum for the 5–70% and 0.2–6 GeV/c ranges, respectively. The ratio between v 2 {$Ψ_{SP}$} and the elliptic flow coefficient relative to the participant plane v 2 {4}, estimated using four-particle correlations, deviates by up to 20% from unity depending on centrality. This observation differs strongly from the magnitude of the corresponding eccentricity ratios predicted by the T R ENTo and the elliptic power models of initial state fluctuations that are tuned to describe the participant plane anisotropies. The differences can be interpreted as a decorrelation of the neutron spectator plane and the reaction plane because of fragmentation of the remnants from the colliding nuclei, which points to an incompleteness of current models describing the initial state fluctuations. A significant transverse momentum dependence of the ratio v 2 {$Ψ_{SP}$} /v 2 {4} is observed in all but the most central collisions, which may help to understand whether momentum anisotropies at low and intermediate transverse momentum have a common origin in initial state fluctuations. The ratios of v 2 {$Ψ_{SP}$} and v 2 {4} to the corresponding initial state eccentricities for Xe–Xe and Pb–Pb collisions at similar initial entropy density show a difference of (7.0 ± 0.9)% with an additional variation of +1.8% when including RHIC data in the T R ENTo parameter extraction. These observations provide new experimental constraints for viscous effects in the hydrodynamic modeling of the expanding quark–gluon plasma produced in heavy-ion collisions at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Temperature-dependent Battery Performance of a Na 3 V 2 (PO 4 ) 2 F 3 @MWCNT Cathode and In-situ Heat Generation on Cycling

Excellent structural stability, high operating voltage, and high capacity have made Na 3 V 2 (PO 4 ) 2 F 3 a promising cathode material for sodium-ion batteries. However, high-temperature battery performances and heat generation measurements have not been systematically reported yet. Carbon-coated Na 3 V 2 (PO 4 ) 2 F 3 @MWCNT (multi-walled carbon nanotube) samples are fabricated by a hydrothermal-assisted sol-gel method and the electrochemical performances are evaluated at three different temperatures (25, 45, and 55 °C). Furthermore, the well-crystallized Na 3 V 2 (PO 4 ) 2 F 3 @MWCNT samples exhibit good cycling stability at both low and high temperatures; they deliver an initial discharge capacity of 120–125 mAhg -1 at a 1 C rate with a retention of 53 % capacity after 1,400 cycles with 99 % columbic efficiency. The half-cell delivers a capacity of 100 mAhg -1 even at a high rate of 10 C at room temperature. Furthermore, the Na 3 V 2 (PO 4 ) 2 F 3 @MWCNT samples show good long-term durability; the capacity loss is an average of 0.05 % per cycle at a 1 C rate at 55 °C. Additionally, ionic diffusivity and charge transfer resistance are evaluated as functions of state of charge, and they explain the high electrochemical performance of the Na 3 V 2 (PO 4 ) 2 F 3 @MWCNT samples. In-situ heat generation measurements reveal reversible results upon cycling owing to the high structural stability of the material. Excellent electrochemical performances are also demonstrated in the full-cell configuration with hard carbon as well as antimony Sb/C anodes.

25 ENERGY STORAGE↗

DOE OSTI2026

Ultrafast Formation of Jahn–Teller Polarons Revealed by State-Selective Excitation in Correlated Spinel Co 3 O 4

Jahn–Teller polarons are quasiparticles that stem from symmetry breaking and strong local electron–phonon coupling. They originate from an excess charge carrier being dressed by a local lattice distortion, caused by the Jahn–Teller effect, and they critically impact electrical, structural, and magnetic properties in transition metal oxides. The observation of the microscopic steps involved in their formation is essential for enabling control over material properties through the targeted activation of local, site-specific modifications with light pulses. While Jahn–Teller distortion associated with polaron formation was predicted to contribute significantly to changes in electronic band gap and optical properties in Co 3 O 4 , its experimental observation remains elusive, requiring signatures of local symmetry reduction. In this work, we demonstrate Jahn–Teller polaron formation in spinel Co 3 O 4 . By exciting electronic transitions at 3.10 eV and 1.55 eV, we target either the Oh Cobalt(III) or the Td Cobalt(II) ions, and drive the subsequent coherent responses of the system through two different pathways. For the former, we demonstrate that ligand-to-metal charge transfer leads to Jahn–Teller polaron formation, which is linked to the deformation potential and magnetoelastic coupling. For the latter, we identify the coherent excitation of a T 2g phonon mode launched by on-site d-d electronic transitions. Key to our observations is the ability to target site-specific electronic excitations in spinel Co 3 O 4 using ultrafast optical pulses, while monitoring the ensuing low-energy collective modes through the coherent time-domain response of the material. Our approach, which combines the comparative analysis of experimental fingerprints with the support from density functional theory calculations, is broadly applicable to systems in which Jahn–Teller polaron physics has been theoretically predicted but remains experimentally unverified, and it underscores the potential of electronic-state targeting as a route to selectively excite and probe quasiparticle dynamics in solids.

Lattices↗

DOE OSTI2026

Engineering Na‐Rich P2‐Type Layered Oxides Through Li/Ti Dual Doping for Oxygen Redox Activation and Superior Structural Stability

Sodium layered oxides Na x MO 2 (x ≤ 1 and M = transition metal ions) have gained significant interest as sodium-ion battery (NIB) cathodes owing to their high operating voltages and potential for higher energy density compared with polyanion and Prussian blue–type cathodes. However, their practical applications are often hindered by the irreversible structural transitions leading to capacity fading during cycling. The nature and substitution of transition metal ions define the material properties and electrochemical performance. In this study, through comprehensive electrochemical characterization combined with multi-scale structural and spectroscopical analyses, we demonstrate the synergistic impacts of Lithium and Titanium doping, which not only increases overall capacity by boosting cation and anion cooperative redox contributions but also improves the rate capability and cycling stability. Specifically, Li + doping enhances the available sodium inventory for extraction, while Ti 4+ disrupts Na + /vacancy ordering at lower voltages (< 4 V) and mitigates the detrimental P2→OP4/O2 phase transition during cycling. The combined effect of Lithium and Titanium doping promotes more charge localization on Oxygen, which activates reversible lattice oxygen redox reactions at elevated voltages, contributing additional capacity beyond conventional cationic redox. This work provides crucial insights into the design of high-performance, high-capacity P2-type layered cathode materials for sodium-ion batteries.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Phase segregation dynamics in mixed-halide perovskites revealed by plunge-freeze cryo-electron microscopy

Mixed-halide lead perovskites, with photoexcited charge-carrier properties suitable for high-efficiency photovoltaics, hold significant promise for high-efficiency tandem solar cells. However, phase segregation under illumination, where an iodide-rich phase forms carrier trap states, remains a barrier to application. This study employs plunge-freeze cryoelectron microscopy to visualize nanoscale phase segregation dynamics in CsPb(Br x I 1–x ) 3 films. By rapidly freezing the illuminated samples, we preserve transient photoexcited ion distributions for high-resolution structural and compositional analysis at the nanoscale. Cryogenic scanning transmission electron microscopy (STEM) techniques (electron energy loss spectroscopy [EELS] and 4D-STEM) captured the dynamics of photo-induced iodine migration from grain boundaries to centers, identified the buildup of anisotropic strain, and captured the heterogeneous evolution of this process within a single grain. These findings provide insight into microscopic phase segregation mechanisms and their dynamics, enhancing our understanding of mixed-halide perovskite photostability.

42 ENGINEERING↗

DOE OSTI2026

Design of a Microbunched Electron Cooler Energy Recovery Linac

Microbunched electron Cooling (MBEC), a type of Coherent electron Cooling (CeC), is a possible way to cool high energy protons; such an electron cooler can be driven by an energy recovery linac (ERL). The beam parameters of this design are based on cooling 275 and 100 GeV protons at the Electron-Ion Collider (EIC), requiring 150 and 55 MeV electrons, respectively. If implemented, a high energy cooler would serve to increase the average luminosity of the collider by mitigating the emittance growth caused by various processes. This ERL is designed to deliver a bunch charge of 1 nC, an average current of 100 mA, and strict requirements on the transverse emittance, slice energy spread, and longitudinal distribution profile. This paper covers the current state of the design.

Accelerator Physics↗

DOE OSTI2026

Design of a microbunched electron cooler energy recovery linac

Accelerator Physics↗

DOE OSTI2025

Design of a Microbunched Electron Cooler Energy Recovery Linac

Microbunched electron Cooling (MBEC), a type of Coherent electron Cooling (CeC), is a possible way to cool high energy protons; such an electron cooler can be driven by an energy recovery linac (ERL). The beam parameters of this design are based on cooling 275 and 100 GeV protons at the Electron-Ion Collider (EIC), requiring 150 and 55\,MeV electrons, respectively. If implemented, a high energy cooler would serve to increase the average luminosity of the collider by mitigating the emittance growth caused by various processes. This ERL is designed to deliver a bunch charge of 1\,nC, an average current of 100\,mA, and strict requirements on the transverse emittance, slice energy spread, and longitudinal distribution profile. This paper covers the current state of the design.

Deitrick, K. [Thomas Jefferson National Accelerato↗

DOE OSTI2025

Satellites, core hole excitations, and spin-resolved electronic structure in the spectroscopy of half-metallic CrO 2

Photoelectron satellites—the structures appearing on the low kinetic or high binding-energy side of the “main” or “elastic” photopeak—betray the complex many-body interactions set in motion by the sudden creation of the core hole. In this work, we demonstrate, using the technologically important ferromagnetic half-metal CrO 2 , how such satellites can manifest themselves in other core-level spectroscopies of the material and how they can reveal important details pertinent to its electronic structure. Specifically, we identify a fluorescence satellite in the Cr 𝐿 3 resonant x-ray-emission spectra that radiates at a constant emission energy across the Cr 𝐿 3 x-ray edge with energy ≈1.3 eV above the ordinary valence fluorescence. Here, we provide evidence that this feature arises from the valence recombination of the Cr 2⁢𝑝 core hole “dressed” by the same shakeup charge-transfer process present in both the Cr x-ray photoelectron and the Cr x-ray absorption spectra with its energy uniquely measuring the exchange splitting of the Cr 3⁢𝑑 level. Further analysis of the x-ray emission data reveals three additional features that radiate at constant loss energy that are attributed to combinations of Cr 3⁢𝑑⁢(𝑡 2⁢𝑔 ) → Cr 3⁢𝑑⁢(𝑡 2⁢𝑔 ), charge-transfer O 2⁢𝑝→Cr 3⁢𝑑, and crystal-field Cr⁢ 3⁢𝑑⁡(𝑡 2⁢𝑔 )→Cr⁢ 3⁢𝑑⁡(𝑒 𝑔 ) excitations. These assignments and their energies are supported by density-functional theory calculations, the accuracy of which we demonstrate by hard x-ray valence-photoemission measurements. Atomic multiplet calculations, which include crystal-field effects, help interpret x-ray photoelectron and x-ray absorption spectra of the covalently mixed Cr ion. Resonant Cr K-𝐿 2,3 ⁢𝐿 2,3 Auger-electron emission spectra support a ligand-to-metal nature of the charge-transfer process while highlighting the charge sensitivity differences between photon-in/electron-out and photon-in/photon-out spectroscopies.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Neural Posterior Estimation for Scalable and Accurate Inverse Parameter Inference in Li-Ion Batteries

Diagnosing the internal state of Li-ion batteries is critical for battery research, operation of real-world systems, and prognostic evaluation of remaining lifetime. By using physics-based models to perform probabilistic parameter estimation via Bayesian calibration, diagnostics can account for the uncertainty due to model fitness, data noise, and the observability of any given parameter. However, Bayesian calibration in Li-ion batteries using electrochemical data is computationally intensive even when using a fast surrogate in place of physics-based models, requiring many thousands of model evaluations. A fully amortized alternative is neural posterior estimation (NPE). NPE shifts the computational burden from the parameter estimation step to data generation and model training, reducing the parameter estimation time from minutes to milliseconds, enabling real-time applications. The present work shows that NPE can infer parameters equally or more accurately than Bayesian calibration, even if it leads to higher voltage reconstruction errors. We also demonstrate that the higher computational costs for data generation are tractable even in high-dimensional cases (ranging from 6 to 27 estimated parameters). The NPE method also offers several interpretability advantages over Bayesian calibration, such as local parameter sensitivity to specific regions of the voltage curve. The NPE method is demonstrated using an experimental fast charge dataset, with parameter estimates validated against measurements of loss of lithium inventory and loss of active material. The implementation is made available in a companion repository (https://github.com/NatLabRockies/BatFIT).

25 ENERGY STORAGE↗

DOE OSTI2023

Design and performance of the Fermilab Constant Fraction Discriminator ASIC

Here, we present the design and performance characterization results of the novel Fermilab Constant Fraction Discriminator ASIC (FCFD) developed to readout low gain avalanche detector (LGAD) signals by directly using a constant fraction discriminator (CFD) to measure signal arrival time. Silicon detectors with time resolutions less than 30ps will play a critical role in future collider experiments, and LGADs have been demonstrated to provide the required time resolution and radiation tolerance for many such applications. The FCFD has a specially designed discriminator that is robust against amplitude variations of the signal from the LGAD that normally requires an additional correction step when using a traditional leading edge discriminator. The application of the CFD directly in the ASIC promises to be more reliable and reduces the complication of evolving time-walk corrections throughout the operational lifetime of the detector system. We will present a summary of the measured performance of the FCFD for input signals generated by internal charge injection, LGAD signals from an infrared laser, and LGAD signals from minimum-ionizing particles. The mean time response for LGAD signals with charge ranging between 5 and 26 fC has been measured to vary no more than 10ps, orders of magnitude more stable than an uncorrected leading edge discriminator based measurement, and effectively removes the need for any additional time-walk correction. The measured contribution to the time resolution from the FCFD ASIC is found to be 10ps for signals with charge above 20fC.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Metal–Carbodithioate-Based 3D Semiconducting Metal–Organic Framework: Porous Optoelectronic Material for Energy Conversion

Solar energy conversion requires the working compositions to generate photoinduced charges with high potential and the ability to deliver charges to the catalytic sites and/or external electrode. These two properties are typically at odds with each other and call for new molecular materials with sufficient conjugation to improve charge conductivity but not as much conjugation as to overly compromise the optical band gap. In this work, we developed a semiconducting metal-organic framework (MOF) prepared explicitly through metal-carbodithioate"(-CS 2 ) n M" linkage chemistry, entailing augmented metal-linker electronic communication. The stronger ligand field and higher covalent character of metal-carbodithioate linkages-when combined with spirofluorene-derived organic struts and nickel-(II) ion-based nodes-provided a stable, semiconducting 3D-porous MOF, Spiro-CS 2 Ni. This MOF lacks long-range ordering and is defined by a flexible structure with non-aggregated building units, as suggested by reverse Monte Carlo simulations of the pair distribution function obtained from total scattering experiments. The solvent-removed "closed pore"material recorded a Brunauer-Emmett-Teller area of similar to 400m 2 /g, where the "open pore" form possesses90 wt % solvent-accessible porosity. Electrochemical measurements suggest that Spiro-CS 2 Ni possesses a band gap of 1.57 eV(sigma = 10 -7 S/cm at -1.3 V bias potential),which can be further improved by manipulating the d-electron configuration through an axial coordination (ligand/substrate), the latter of which indicates usefulness as an electrocatalyst and/or a photoelectrocatalyst(upon substrate binding). Transient-absorption spectroscopy reveals a long-lived photo-generated charge-transfer state (τ CR = 6.5 mu s) capable of chemical transformation under a biased voltage. Spiro-CS 2 Ni can endure a compelling range of pH(1-12 for weeks) and hours of electrochemical and photoelectrochemical conditions in the presence of water and organic acids. We believe this work provides crucial design principles for low-density, porous,light-energy-conversion materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Radiation Response of Ga 2 O 3 MOSFETs Probed via Focused Particle Beams

Gallium Oxide (Ga 2 O 3 ), particularly in its β-phase, is attracting lots of interest for high-power and high-voltage electronics due to its wide bandgap, high breakdown field, and thermal stability. This study investigates the radiation response of Ga 2 O 3 Metal-Oxide-Semiconductor Field-Effect Transistors (MOSFETs) under Total Ionizing Dose (TID) and Displacement Damage (DD) conditions, which are critical for applications in radiation environments. Utilizing a dual-beam Focused Ion Beam and Scanning Electron Microscope setup, microscale analysis of radiation effects on individual devices is performed. The findings reveal distinct behaviors under TID and DD + TID conditions, with TID leading to threshold voltage shifts due to trapped charges, while DD results in decreased drive current attributed to increased carrier scattering from lattice defects. Notably, it is demonstrated that the TID effect can be mitigated through dynamic threshold voltage adjustments and that the predicted TID from ions calculated by Monte Carlo simulations overestimates actual TID due to unaccounted charge yield effects. In conclusion, this research enhances the understanding of Ga2O3 MOSFETs' performance in harsh radiation environments, providing insights for the design of robust electronic devices for space and nuclear applications.

MOSFET↗

DOE OSTI2021

Kinetic Limitations in Single‐Crystal High‐Nickel Cathodes

Abstract High‐nickel cathodes attract immense interest for use in lithium‐ion batteries to boost Li‐storage capacity while reducing cost. For overcoming the intergranular‐cracking issue in polycrystals, single‐crystals are considered an appealing alternative, but aggravating concerns on compromising the ionic transport and kinetic properties. We report here a quantitative assessment of redox reaction in single‐crystal LiNi 0.8 Mn 0.1 Co 0.1 O 2 using operando hard X‐ray microscopy/spectroscopy, revealing a strong dependence of redox kinetics on the state of charge (SOC). Specifically, the redox is sluggish at low SOC but increases rapidly as SOC increases, both in bulk electrodes and individual particles. The observation is corroborated by transport measurements and finite‐element simulation, indicating that the sluggish kinetics in single‐crystals is governed by ionic transport at low SOC and may be alleviated through synergistic interaction with polycrystals integrated into a same electrode.

Ge, Mingyuan↗

DOE OSTI2026

A nanoporous capacitive electrochemical ratchet for continuous ion separations

Directed ion transport in liquid electrolyte solutions underlies many phenomena in natural and industrial settings. While nature has evolved structures that drive continuous ion flow without Faradaic redox reactions, establishing this process in synthetic systems has been challenging. Here, in this study, we report an ion pump that drives aqueous ions against a force using a capacitive ratchet mechanism independent of redox reactions. Modulation of an electric potential between thin metallic layers on either face of a nanoporous alumina wafer immersed in solution results in persistent voltages and ionic currents. This occurs due to the nonlinear capacitive nature of electric double layers, whose repeated charging and discharging sustains a continuous ion flux. Using this approach, we demonstrate ratchet-driven electrodialysis that reaches a 50% decrease in the conductivity of the solution in a dilution cell. These ratchet-based ion pumps can enable continuous desalination and selective ion separation using an electrically powered device with no moving parts.

Kautz, Rylan [University of California, Irvine, CA↗

DOE OSTI2022

Directional ballistic transport in the two-dimensional metal PdCoO2

Abstract In an idealized infinite crystal, the material properties are constrained by the symmetries of the unit cell. The point-group symmetry is broken by the sample shape of any finite crystal, but this is commonly unobservable in macroscopic metals. To sense the shape-induced symmetry lowering in such metals, long-lived bulk states originating from an anisotropic Fermi surface are needed. Here we show how a strongly facetted Fermi surface and the long quasiparticle mean free path present in microstructures of PdCoO 2 yield an in-plane resistivity anisotropy that is forbidden by symmetry on an infinite hexagonal lattice. We fabricate bar-shaped transport devices narrower than the mean free path from single crystals using focused ion beam milling, such that the ballistic charge carriers at low temperatures frequently collide with both of the side walls that define the channel. Two symmetry-forbidden transport signatures appear: the in-plane resistivity anisotropy exceeds a factor of 2, and a transverse voltage appears in zero magnetic field. Using ballistic Monte Carlo simulations and a numerical solution of the Boltzmann equation, we identify the orientation of the narrow channel as the source of symmetry breaking.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Epitaxial strain tuning of Er 3+ in ferroelectric thin films

Er 3+ color centers are promising candidates for quantum science and technology due to their long electron and nuclear spin coherence times, as well as their desirable emission wavelength. By selecting host materials with suitable, controllable properties, we introduce new parameters that can be used to tailor the Er 3+ emission spectrum. PbTiO 3 is a well-studied ferroelectric material with known methods of engineering different domain configurations through epitaxial strain. By distorting the structure of Er 3+ -doped PbTiO 3 thin films, we can manipulate the crystal fields around the Er 3+ dopant. This is resolved through changes in the Er 3+ resonant fluorescence spectra, tying the optical properties of the defect directly to the domain configurations of the ferroelectic matrix. Additionally, we are able to resolve a second set of peaks for films with in-plane ferroelectric polarization. We hypothesize these results to be due to either the Er 3+ substituting different sites of the PbTiO 3 crystal, differences in charges between the Er 3+ dopant and the original substituent ion, or selection rules. Systematically studying the relationship between the Er 3+ emission and the epitaxial strain of the ferroelectric matrix lays the pathway for future optical studies of spin manipulation by altering ferroelectric order parameters.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Hydration size-dependent transport of ions across nanoporous graphene membranes

Nanoporous atomically-thin membranes are promising candidates for metal ion separations due to their chemical stability and high permeance and selectivity, but experimental evidence of the mechanisms responsible for ion-ion selectivity is sparse. Here, in this work, we measured the simultaneous diffusion of a dilute mixture of ten different Group I, Group II, and rare earth cations in a salt background across nanoporous graphene (NPG) membranes with sub-nanometer pores. The membranes exhibited ion-ion selectivity, including between similarly-charged ions. Cation transport was governed primarily by the hydrated ion size that was consistent with continuum models of ion diffusion, with additional influence of the ionic charge. Selectivity enhancement was achieved by modifying ion sizes using an ion-selective complexing agent. Our study provides evidence of the importance of size-sieving and electrostatic mechanisms governing ion transport across NPG, and allows for quantitative prediction of transport rates to guide future development of ion-selective atomically-thin membranes.

36 MATERIALS SCIENCE↗