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DOE OSTI2025

Anisotropic light-tailored RKKY interaction in two-dimensional 𝑑-wave altermagnets

Altermagnets are known in spintronics for their intrinsic spin-splitting and unconventional magnetic responses, particularly to magnetic impurities. However, effectively controlling the magnetic exchange interactions in altermagnets is challenging for practical applications. Here, in this work, we propose using circularly polarized light to tune the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction in two-dimensional 𝑑-wave altermagnets. Using the real-space retarded Green's functions approach, our results show that while the Heisenberg and Ising exchanges dominate, a notable Dzyaloshinskii–Moriya (DM) interaction also plays a key role. Furthermore, the inherent strength of altermagnetism imprints chirp-like signatures into the magnetic responses, which can be dynamically tuned via light. We mainly demonstrate that gate-induced Rashba spin-orbit coupling is essential in response to light—light selectively and anisotropically adjusts the DM interaction without affecting the other exchanges. Our findings further indicate that rotating the altermagnet by 45° relative to the light's polarization direction generates a Dirac-like dispersion and different DM interactions. We finally extract critical thresholds where light reverses DM interactions along one axis or balances both in-plane components. The anisotropic light-driven control of RKKY interactions in altermagnets not only highlights their unique properties but also opens new avenues for engineering tailored magnetic characteristics in spintronic applications.

altermagnetism↗

DOE OSTI2022

Initial ASME code rule analysis on Simple and Full assessment

ASME & ASTM codes present simple and full assessment methodologies to qualify nuclear grade graphite components. This report explains the theory behind the statistical portion of the codes and describes the issues discussed in a 2020 workshop in the simple assessment, as well as the full assessment. The methodology for the full assessment was developed by Hindley []. He used a validation methodology to match the experimental average failure load of test specimens from several geometries to the calculated 50% POF load to tune the grouping criteria parameters based on an RMSE penalty function. The grouping criteria consists of a minimum volume to satisfy the weakest link theory of the Weibull distribution and a minimum stress range parameter. Hindley’s work found a minimum link volume of 10 times the grain size and a stress range parameter of 7% [satisfy the validation requirements. Several studies found that the link volume of 10 times the grain size was not satisfactory for the volume grouping criteria for graphite grades with fine grains. ASME 2021 code adopted a new volume grouping criteria based on fracture toughness for calculation of the process zone volume. However, errors were found in the ASME 2021 code process zone volume equation and the question is now open as to what volume grouping criteria is satisfactory. This report presents results from sensitivity studies that were done to evaluate the volume grouping criteria effect on the full assessment POF. This report also presents results from sensitivity studies on other aspects of the code that affect the POF, the mesh size and the choice of the Weibull threshold parameter. All three sensitivity studies: the volume grouping criteria, the mesh size, and the threshold parameter choice are found to affect the component qualification decision for components of structural reliability class 1 (SRC-1). The sensitivity analysis results are presented in the body of the report for NBG-18, which is the same grade of graphite as Hindley used in his thesis. Results from NBG-17, IG-110, 2114, and PCEA are presented in the Appendix. For NBG-18, it was found that increasing the threshold increases the POF, finer meshes result in higher POFs, and that smaller link volume requirements lead to higher POFs (which is inconsistent with Hindley’s findings). This report proposes a new validation study similar to Hindley’s []. The purpose of the new validation study is to tune the threshold, mesh size and grouping criteria based on results from multiple grades of graphite, including finer grain graphites T220 (1-3 microns) and NG-CT-50 (5 microns). The test specimens will be broken at 3 labs, such that we can measure between lab measurement variability, with at least 5 test specimens per lab such that the within lab uncertainty can also be measured. Hindley’s validation method tried matching the average experimental load with the median. The future study will attempt to match failures at lower percentiles, which would be closer to the SRC POF limit. We are currently looking into what geometries make sense and the best method to measure multi-axial stress states. These design decisions are still being set.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Leveraging prior mean models for faster Bayesian optimization of particle accelerators

Tuning particle accelerators is a challenging and time-consuming task that can be automated and carried out efficiently using suitable optimization algorithms, such as model-based Bayesian optimization techniques. One of the major advantages of Bayesian algorithms is the ability to incorporate prior information about beam physics and historical behavior into the model used to make control decisions. In this work, we examine incorporating prior accelerator physics information into Bayesian optimization algorithms by utilizing fast executing, neural network models trained on simulated or historical datasets as prior mean functions in Gaussian process models. We show that in ideal cases, this technique substantially increases convergence speed to optimal solutions in high-dimensional tuning parameter spaces. Additionally, we demonstrate that even in non-ideal cases, where prior models of beam dynamics do not exactly match experimental conditions, the use of this technique can still enhance convergence speed. Finally, we demonstrate how these methods can be used to improve optimization in practical applications, such as transferring information gained from beam dynamics simulations to online control of the LCLS injector, and transferring knowledge gained from experimental measurements across different operating modes, such as accelerating different ion species at the ATLAS heavy ion accelerator.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Replication Data for: Deconstructing Chirality: Probing Local and Non-local Effects in Azobenzene Derivatives with X-ray Circular Dichroism

Resolving molecular chirality at the atomic scale remains a critical challenge in chemistry. Conventional Optical Circular Dichroism spectroscopy often overlooks subtle and localized structural features. Here, we computationally investigate site-specific X-ray Circular Dichroism (XCD) across a series of trans-azobenzene derivatives to deconstruct and interpret chiroptical signals at the atomic level. Our modeling reveals that XCD is capable of distinguishing dichroic contributions arising from both a local chiral center and global molecular twist, revealing their intricate interplay and potential for constructive or destructive interference. We show that sterically-induced global distortions can dominate the XCD signal in some cases, even suppressing the response from the chiral center itself. This insight suggests a new molecular design principle for tuning chiroptical activity, which we extend by proposing strategies to achieve unidirectional photoisomerization through steric gearing. Altogether, this work establishes a quantitative framework for engineering chiroptical responses, laying the foundation for the design of functional chiral systems utilizing principles of unidirectional molecular motor-like conformational dynamics.

Chemistry↗

DOE OSTI2021

Single-hole couplings in GaAs/AlGaAs double dots probed with transport and EDSR spectroscopy

Here, we report a detailed study of the tunnel barriers within a single-hole GaAs/AlGaAs double quantum dot device (DQD). For quantum information applications as well as fundamental studies, careful tuning and reliable measurements of the barriers are important requirements. In order to tune a DQD device adequately into the single-hole electric dipole spin resonance regime, one has to employ a variety of techniques to cover the extended range of tunnel couplings. In this work, we demonstrate four separate techniques, based upon charge sensing, quantum transport, time-resolved pulsing, and electron dipole spin resonance spectroscopy to determine the couplings as a function of relevant gate voltages and magnetic field. Measurements were performed under conditions of both symmetric and asymmetric tunnel couplings to the leads. Good agreement was observed between different techniques when measured under the same conditions. The results indicate that even in this relatively simple circuit, the requirement to tune multiple gates and the consequences of real potential profiles result in non-intuitive dependencies of the couplings as a function of the plunger gate voltage and the magnetic field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Tailored mesoporous structures of lignin-derived nano-carbons for multiple applications

This work uses a one-step KOH activation for lignin precursors to produce ultra-high mesoporous activated carbons (ACs) with an unprecedented combination of the surface area of 3207 m 2 g -1 and mesopore ratio of 76%. The ACs are applied for supercapacitors (SCs) and methylene blue (MB) adsorption. The capacitance of the SCs in the three-electrode system reaches 812.3 F g -1 and demonstrates a remarkable maximum MB adsorption capacity of 1250 mg g -1 . By modifying the process conditions, the mesopore ratio of ACs could be controlled from 10% to 80%. Compared with one-step activation, a two-step method produced microporous carbons with a lower surface area of 1227 m 2 g -1 and a high micropore ratio of 73%. The capacitance of SCs with two-step ACs reached 228.1 F g -1 and the maximum adsorption capacity of 476.19 mg g -1 for MB adsorption. The two-step method limited the surface area but had a higher oxygen surface functionality, benefiting its electrochemical performance. A techno-economic analysis reveals that the one-step KOH activation-based process develops ACs with a minimum selling price of $7648/ton. In conclusion, this work demonstrates tuning the processing-structure-property-performance relationship of lignin-based ACs to make an economically viable domestic carbon source.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Deconstructing Chirality: Probing Local and Nonlocal Effects in Azobenzene Derivatives with X-ray Circular Dichroism

Resolving molecular chirality on the atomic scale remains a critical challenge in chemistry. Conventional Optical Circular Dichroism spectroscopy often overlooks subtle and localized structural features. Here, we computationally investigate site-specific X-ray circular dichroism (XCD) across a series of trans-azobenzene derivatives to deconstruct and interpret chiroptical signals at the atomic level. Our modeling reveals that XCD is capable of distinguishing dichroic contributions arising from both a local chiral center and a global molecular twist, revealing their intricate interplay and potential for constructive or destructive interference. We show that sterically induced global distortions can dominate the XCD signal in some cases, even suppressing the response from the chiral center itself. This insight suggests a new molecular design principle for tuning the chiroptical activity, which we extend by proposing strategies to achieve unidirectional photoisomerization through steric gearing. Altogether, this work establishes a quantitative framework for engineering chiroptical responses, laying the foundation for the design of functional chiral systems utilizing principles of unidirectional molecular motor-like conformational dynamics.

X-ray spectroscopy↗

DOE OSTI2025

Large bandgap observed on the surfaces of EuZn 2 As 2 single crystals

EuM 2 As 2 (M = Zn, Cd, In, Sn etc.) is an excellent material system for studying magnetism-tuned topological properties. However, discrepancies exist between experimental data and theoretical calculations regarding the bulk and surface bandgaps. In this work, cleaved EuZn 2 As 2 crystals are studied using scanning tunneling microscopy/spectroscopy and density functional theory calculations. Triangular-shaped defect-induced modifications in the local density of states help distinguish between Eu-terminated and AsZn-terminated surfaces. While large bandgaps (~1.5 eV at 77 K) are observed on both pristine surfaces, the bandgap size is found to be highly sensitive to local heterogeneity, tending to decrease. By combining experimental observations with theoretical simulations, we conclude that the reduced bandgap in heterogeneous regions arises from Zn vacancies and/or substitution by As atoms, both impacting greater in the Eu surface electronic properties than those in the AsZn surface. This demonstrates the intimate relationship between the electronic structure and magnetism in EuZn 2 As 2 .

interfaces↗

DOE OSTI2020

Combinatorial Study of MZO Emitters for CdTe-Based Solar Cells

Precise band alignment at the front interface of CdTe-based solar cells is necessary to reduce photoexcited charge carrier recombination and to enable higher energy conversion efficiencies. Magnesium zinc oxide is not only transparent but also offers the ability to tune the conduction band offset with CdTe at the front of the device stack. In this work, we describe reactive sputtering of Mg 1-x Zn x O using metal targets and its application in CdTe photovoltaics. Combinatorial libraries of Mg 1-x Zn x O were created to tune the conduction band alignment for the optimal performance of CdTe solar cells. Band gap variation of more than 0.4 eV is achieved across a 3-inch substrate. Kelvin probe measurements demonstrate variance of work function across the substrate. Device performance is optimized at band gaps of 3.5 eV for the CdTe device processing conditions employed in this study.

14 SOLAR ENERGY↗

NASA NTRS2006

Extreme Temperature Electronics Using a Reconfigurable Analog Array

Temperature and radiation tolerant electronics, as well as long life survivability are key capabilities required for future NASA missions. Current approaches to electronics for extreme environments focus on component level robustness and hardening. Compensation techniques such as bias cancellation circuitry have also been employed. However, current technology can only ensure very limited lifetime in extreme environments. Previous work presented a novel approach, based on evolvable hardware technology, which allows adaptive in-situ circuit redesign/reconfiguration during operation in extreme environments. This technology would complement material/device advancements and increase the mission capability to survive harsh environments. This work describes a new reconfigurable analog chip developed by JPL and SPAWAR that is targeted for extreme temperature and evolutionary hardware experiments. Being based on Gm-C technology, this chip can have its functionality tuned and adapted to extreme temperatures through voltage bias adjustment. This tuning process will be controlled by Evolutionary Algorithms. This paper presents details of the reconfigurable analog chip as well as a system level overview. Some early experiments are also described.

evolvable hardware↗

DOE OSTI2021

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

In this work, we compute the electronic structure and optical excitation energies of metal-free and transition-metal phthalocyanines (H2Pc and MPc for M = Fe, Co, Ni, Cu, Zn, Mg) using density functional theory with optimally tuned range-separated hybrid functionals (OT-RSH). We show that the OT-RSH approach provides photoemission spectra in quantitative agreement with experiments as well as optical band gaps within 10% of their experimental values, capturing the interplay of localized d-states and delocalized pi-pi* states for these organometallic compounds. We examine the tunability of MPcs and H 2 Pc through fluorination, resulting in quasi-rigid shifts of the molecular orbital energies by up to 0.7 eV. Our comprehensive data set provides a new computational benchmark for gas-phase phthalocyanines, significantly improving upon other density-functional-theory-based approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

CH 4 Activation over Perovskite Catalysts: True Density and Reactivity of Active Sites

The high thermal stability of perovskites has drawn attention toward their applications for catalytic CH 4 activation and conversion, typically occurring at high temperatures. The reaction rates of perovskite catalysts for CH 4 combustion, however, trail behind those of noble metal catalysts. Ways to optimize the performance of perovskite catalysts are destined to trial-and-error approaches unless their complex reconstructed surfaces are correlated with fundamental kinetic parameters. Discerning the intrinsic activity of surface catalytic sites and the density of those sites is crucial to rationally envision complex metal oxides with enhanced catalytic performance. Here, the present work presents a detailed kinetic analysis of catalytic CH 4 combustion over a set of seven perovskites (SrTiO 3 , SrZrO 3 , SrFeO 3 , LaFeO 3 , LaInO 3 , LaCoO 3 , LaMnO 3 ) with various surface terminations. Steady-state isotopic transient kinetic analysis was employed to measure turnover frequency (TOF) and density of surface intermediates (N) under operando conditions. Top surface characterization elucidated performance-structure relationships between near-monolayer surface composition and intrinsic reactivity of the catalysts. By using a chemical etching procedure to expose Fe-sites at the top surface of LaFeO 3 (LaFeO 3 , HNO 3 ), its TOF was increased 4-fold, compared with the unmodified sample, although N on the surface of LaFeO 3 , HNO 3 decreased. Density functional theory simulations corroborated that surface Fe-termination and La-Fe termination offer lower energetic barriers for CH 4 activation when compared with La-termination. In general, surface reconstruction is shown as a tool to tune TOF and N to improve reaction rates. This work fills a gap in current kinetic studies of perovskites through a careful assessment and discussion of the density and intrinsic reactivity of active sites for methane combustion over well-characterized reconstructed perovskite surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Controlling topology through targeted composite symmetry manipulation in magnetic systems

The possibility of selecting magnetic space groups by orienting the magnetization direction or tuning magnetic orders offers a vast playground for engineering symmetry-protected topological phases in magnetic materials. In this work, we study how selective tuning of symmetry and magnetism can influence and control the resulting topology in a two-dimensional magnetic system, and we illustrate such a procedure in the ferromagnetic monolayer MnPSe 3 . Density functional theory calculations reveal a symmetry-protected accidental semimetallic (SM) phase for out-of-plane magnetization, which becomes an insulator when the magnetization is tilted in-plane, reaching band-gap values close to 100 meV. We identify an order-2 composite antiunitary symmetry and threefold rotational symmetry that induce the band crossing, and we classify the possible topological phases using symmetry analysis, which we support with tight-binding and k · p models. Breaking of inversion symmetry opens a gap in the SM phase, giving rise to a Chern insulator. We demonstrate this explicitly in the isostructural Janus compound Mn 2 ⁢P 2 ⁢S 3 ⁢Se 3 , which naturally exhibits Rashba spin-orbit coupling that breaks inversion symmetry. Our results map out the phase space of topological properties of ferromagnetic transition-metal phosphorus trichalcogenides, and they demonstrate the potential of the magnetization-dependent metal-to-insulator transition as a spin switch in integrated two-dimensional electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides (Final Report)

The overarching goal of this research program, as originally delineated in the proposal “Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides” was to develop a predictive, chemistry-driven understanding of the impact of the phonon behavior on thermal properties of bulk layered materials. At finite temperatures, atomic vibrations (phonons) strongly impact the thermodynamics, thermal and electrical transport, and phase-switching properties of functional materials. In particular, soft phonon modes and strongly anharmonic potentials can have spectacular consequences, including structural phase transitions (for example in ferroelectrics and phase-change memory materials), metal-insulator transitions, and extreme thermal resistance preventing heat propagation. Bulk materials with highly-anisotropic bonding may provide unique strategies to induce soft-phonon modes and lattice instabilities. Recently, increasingly detailed investigations of the lattice dynamics in layered materials have been made possible by the advent of first-principles phonon calculations and advanced characterization techniques based on neutron and X-ray scattering. However, due to the lack of studies in which composition and bonding character are systematically varied, there are still fundamental questions regarding the impacts of anisotropic bonding and anharmonicity on lattice stability and thermal transport. One of the major goals of this research program is therefore to address this gap by coherently tuning bonding anisotropy and anharmonicity across families of related compounds. Such approaches have revealed new strategies for exploiting structural anisotropy in quasi-1D and 2D bulk materials to obtain tailored functional properties. This project systematically explored the lattice dynamics, phase stability, and transport properties in bulk layered materials by using both composition and applied pressure to tune the degree of bonding anisotropy and anharmonicity. To accomplish this work, we combined i) single-crystal growth of key material systems with tunable anisotropy, ii) in-situ high-temperature/high-pressure characterization of structure and phonons to probe bonding anisotropy and anharmonicity, including state-of-the-art inelastic X-ray scattering (IXS) and inelastic neutron scattering (INS), and iii) first-principles simulations leveraging large-scale computing to identify the fundamental origins of the observed effects, by relating atomic structure and dynamics to electronic orbital interactions. Finally, we modeled and verified the impact of the phonon behavior on thermal transport to identify new strategies for a-priori design of thermal conductivity. Our integrated collaborative approach helped to systematically unravel the effects of anisotropy and bonding anharmonicity on phonon transport, thermodynamics, and thermal properties of complex anisotropic materials.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2022

Tuning anisotropic bonding via chemistry and pressure in layered pnictides and chalcogenides. Final Report

36 MATERIALS SCIENCE↗

DOE OSTI2023

Induced phase transformation in ionizable colloidal nanoparticles

Abstract Acid–base equilibria directly influence the functionality and behavior of particles in a system. Due to the ionizing effects of acid–base functional groups, particles will undergo charge exchange. The degree of ionization and their intermolecular and electrostatic interactions are controlled by varying the pH and salt concentration of the solution in a system. Although the pH can be tuned in experiments, it is hard to model this effect using simulations or theoretical approaches. This is due to the difficulty in treating charge regulation and capturing the cooperative effects in a colloidal suspension with Coulombic interaction. In this work, we analyze a suspension of ionizable colloidal particles via molecular dynamics (MD) simulations, along with Monte Carlo simulations for charge regulation (MC-CR) and derive a phase diagram of the system as a function of pH. It is observed that as pH increases, particles functionalized with acid groups change their arrangement from face-centered cubic (FCC) packing to a disordered state. We attribute these transitions to an increase in the degree of charge polydispersity arising from an increase in pH. Our work shows that charge regulation leads to amorphous solids in colloids when the mean nanoparticle charge is sufficiently high. Graphical abstract

36 MATERIALS SCIENCE↗

DOE OSTI2021

Impact of ion fluxes across thylakoid membranes on photosynthetic electron transport and photoprotection

In photosynthetic thylakoid membranes the proton motive force (pmf) not only drives ATP synthesis, in addition it is central to controlling and regulating energy conversion. As a consequence, dynamic fine-tuning of the two pmf components, electrical (Δψ) and chemical (ΔpH), is an essential element for adjusting photosynthetic light reactions to changing environmental conditions. Good evidence exists that the Δψ/ΔpH partitioning is controlled by thylakoid potassium and chloride ion transporters and channels. However, a detailed mechanistic understanding of how these thylakoid ion transporter/channels control pmf partitioning is lacking. In this work, we combined functional measurements on potassium and chloride ion transporter and channel loss-of-function mutants with extended mathematical simulations of photosynthetic light reactions in thylakoid membranes to obtain detailed kinetic insights into the complex interrelationship between membrane energization and ion fluxes across thylakoid membranes. The data reveal that potassium and chloride fluxes in the thylakoid lumen determined by the K + /H + antiporter KEA3 and the voltage-gated Cl – channel VCCN1/Best1 have distinct kinetic responses that lead to characteristic and light-intensity-dependent Δψ/ΔpH oscillations. These oscillations fine-tune photoprotective mechanisms and electron transport which are particularly important during the first minutes of illumination and under fluctuating light conditions. By employing the predictive power of the model, we unravelled the functional consequences of changes in KEA3 and VCCN1 abundance and regulatory/enzymatic parameters on membrane energization and photoprotection.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Equivariant graph convolutional neural networks for the representation of homogenized anisotropic microstructural mechanical response

Composite materials with different microstructural material symmetries are common in engineering applications where grain structure, alloying and particle/fiber packing are optimized via controlled manufacturing. In fact these microstructural tunings can be done throughout a part to achieve functional gradation and optimization at a structural level. To predict the performance of particular microstructural configuration and thereby overall performance, constitutive models of materials with microstructure are needed. In this work we provide neural network architectures that provide effective homogenization models of materials with anisotropic components. These models satisfy equivariance and material symmetry principles inherently through a combination of equivariant and tensor basis operations. We demonstrate them on datasets of stochastic volume elements with different textures and phases where the material undergoes elastic and plastic deformation, and show that the these network architectures provide significant performance improvements.

anisotropy↗