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At least 667 records · Page 37

Measurement of the ratio of the $𝐵^+_𝑐 → 𝐽/𝜓⁢𝜏^+⁢𝜈_𝜏$ and $𝐵^+_𝑐 → 𝐽/𝜓⁢𝜇^+⁢𝜈_𝜇$ branching fractions using three-prong 𝜏 lepton decays

The ratio between the $𝐵^+_𝑐 → 𝐽/𝜓⁢𝜏^+⁢𝜈_𝜏$ and $𝐵^+_𝑐 → 𝐽/𝜓⁢𝜇^+⁢𝜈_𝜇$ branching fractions is measured using a data sample of proton-proton collisions collected by CMS at a center-of-mass energy of 13 TeV in the years 2016–2018 and corresponding to an integrated luminosity of 138 fb −1 . The 𝐽/𝜓 meson is identified through its 𝐽/𝜓 → 𝜇 + ⁢𝜇 − decay and the tau lepton is reconstructed in the hadronic three-prong final state. The measured ratio of branching fractions in this tau decay mode, ℛ had 𝐽/𝜓 = $1.0⁢4^{+0.50}_{−0.44}$, is combined with the previous analysis based on the 𝜏 + $→ 𝜇^+⁢𝜈_𝜇\bar{𝜈}_𝜏$ leptonic decay channel, leading to ℛ 𝐽/𝜓 = 0.49 ± 0.26. As this result is consistent with the standard model prediction of 0.258 ± 0.004, no evidence of lepton flavor universality violation is found.

Chekhovsky, V. [Yerevan Physics Institute]↗

Agentic artificial intelligence for multistage physics experiments at a large-scale user facility particle accelerator

We present a language-model-driven agentic artificial intelligence (AI) system to autonomously execute multistage physics experiments on a production synchrotron light source. Implemented at the Advanced Light Source particle accelerator, the system translates natural language user prompts into structured execution plans that combine archive data retrieval, control-system channel resolution, automated script generation, controlled machine interaction, and analysis. In a representative machine physics task, we show that preparation time was reduced by 2 orders of magnitude relative to manual scripting even for a system expert, while operator-standard safety constraints were strictly upheld. Core architectural features, plan-first orchestration, bounded tool access, and dynamic capability selection, enable transparent, auditable execution with fully reproducible artifacts. These results establish a blueprint for the safe integration of agentic AI into accelerator experiments and demanding machine physics studies, as well as routine operations, with direct portability across accelerators worldwide and, more broadly, to other large-scale scientific infrastructures.

Accelerator/storage ring control systems↗

Search for light long-lived neutral particles from Higgs boson decays via vector-boson-fusion production from pp collisions at $\sqrt{s}=13$ TeV with the ATLAS detector

A search is reported for long-lived dark photons with masses between 0.1 GeV and 15 GeV, from exotic decays of Higgs bosons produced via vector-boson-fusion. Events that contain displaced collimated Standard Model fermions reconstructed in the calorimeter or muon spectrometer are probed. This search uses the full LHC Run 2 (2015–2018) data sample collected in proton–proton collisions at $\sqrt{s}=13$ TeV, corresponding to an integrated luminosity of 139 fb –1 . Dominant backgrounds from Standard Model processes and non-collision sources are estimated using data-driven techniques. The observed event yields in the signal regions are consistent with the expected background. Upper limits on the Higgs boson to dark photon branching fraction are reported as a function of the dark photon mean proper decay length or of the dark photon mass and the coupling between the Standard Model and the potential dark sector. This search is combined with previous ATLAS searches obtained in the gluon–gluon fusion and WH production modes. A branching fraction above 10% is excluded at 95% CL for a 125 GeV Higgs boson decaying into two dark photons for dark photon mean proper decay lengths between 173 and 1296 mm and mass of 10 GeV.

Aad, G. (ORCID:0000000266654934)↗

Partner with a Third-Party Delivery Service or Not? A Prediction-and-Decision Tool for Restaurants Facing Takeout Demand Surges During a Pandemic

Amidst the COVID-19 pandemic, restaurants become more reliant on no-contact pick-up or delivery ways for serving customers. As a result, they need to make tactical planning decisions such as whether to partner with online platforms, to form their own delivery team, or both. In this paper, we develop an integrated prediction-decision model to analyze the profit of combining the two approaches and to decide the needed number of drivers under stochastic demand. We first use the susceptible-infected-recovered (SIR) model to forecast future infected cases in a given region and then construct an autoregressive-moving-average (ARMA) regression model to predict food-ordering demand. Using predicted demand samples, we formulate a stochastic integer program to optimize food delivery plans. We conduct numerical studies using COVID-19 data and food-ordering demand data collected from local restaurants in Nuevo Leon, Mexico, from April to October 2020, to show results for helping restaurants build contingency plans under rapid market changes. Our method can be used under unexpected demand surges, various infection/vaccination status, and demand patterns. Here, our results show that a restaurant can benefit from partnering with third-party delivery platforms when (i) the subscription fee is low, (ii) customers can flexibly decide whether to order from platforms or from restaurants directly, (iii) customers require more efficient delivery, (iv) average delivery distance is long, or (v) demand variance is high.

97 MATHEMATICS AND COMPUTING↗

Design of 3D Oxide–Metal Hybrid Metamaterial for Tailorable Light–Matter Interactions in Visible and Near-Infrared Region

Dielectric–metallic hybrid metamaterials exhibit extraordinary optical properties due to the light–matter interactions at the dielectric–metallic interfaces. The ability in precision control of the light–matter interactions in nanoscale is key to tailor the optical properties of hybrid metamaterials. In this work, a complex 3D framework of multilayered self-assembled BaTiO 3 (BTO)-Au hybrid thin films is demonstrated with such precision control of the light–matter interaction in nanoscale. Here, unique “bamboo-like” Au nanostructures are formed via the bilayer and trilayer stacking of BTO-Au hybrid layers with interlayers of SrTiO 3 , CeO 2 , or MgO. Different film strain states introduced by the three interlayers result in variable diameter and density of Au nanopillars. Both simulated and experimental optical data demonstrate the localized surface plasmon resonance change and hyperbolic dispersion wavelength shift in visible to near-infrared because of the effective tuning of the Au nanopillar aspect ratio and free electron density. The highly tunable optical properties along with the ferroelectric behavior and thermal robustness of the 3D hybrid film enable it to be a great candidate for multifunctional applications. This study demonstrates a unique 3D approach for precision optical property tuning and combined functionalities in oxide–metal metamaterial systems toward future integrated photonic and electronic devices.

36 MATERIALS SCIENCE↗

Measurement of differential t-channel single top (anti)quark production cross-sections at 13 TeV with the ATLAS detector

The production of single top quarks and top antiquarks via the t-channel exchange of a virtual W boson is measured in proton-proton collisions at a centre-of-mass energy of 13 TeV at the Large Hadron Collider. The full Run 2 data sample recorded with the ATLAS detector in the years 2015–2018 is used, corresponding to an integrated luminosity of 140 fb−1. The absolute and normalised production cross-sections are measured differentially as a function of the transverse momentum and absolute rapidity of the top quark and top antiquark. In addition, the ratio of top quark to top antiquark production cross-sections is measured. The measured distributions are compared with next-to-leading-order quantum chromodynamics predictions obtained with different combinations of matrix-element generators, parton-shower programs and proton parton distribution functions, as well as to next-to-next-to-leading-order calculations. Overall, good agreement is observed between the measurements and the theoretical predictions. For most measured distributions, the sensitivity to differences between the predictions is limited by the systematic uncertainties in the measurement. The measured differential distributions are also interpreted in an effective field theory approach to constrain the Wilson-Coefficient CQq3,1$$ {C}_{Qq}^{3,1} $$ associated with a four-quark operator. The interpretation accounts for the effect of the selection efficiency, which is altered significantly by non-zero contributions from CQq3,1$$ {C}_{Qq}^{3,1} $$.

Aad, G↗

Search for charged Higgs bosons decaying into a top and a bottom quark in the all-jet final state of pp collisions at $ \sqrt{s} $ = 13 TeV

A search for charged Higgs bosons (H$^{±}$) decaying into a top and a bottom quark in the all-jet final state is presented. The analysis uses LHC proton-proton collision data recorded with the CMS detector in 2016 at $ \sqrt{s} $ = 13 TeV, corresponding to an integrated luminosity of 35.9 fb$^{−1}$. No significant excess is observed above the expected background. Model-independent upper limits at 95% confidence level are set on the product of the H$^{±}$ production cross section and branching fraction in two scenarios. For production in association with a top quark, limits of 21.3 to 0.007 pb are obtained for H$^{±}$ masses in the range of 0.2 to 3 TeV. Combining this with a search in leptonic final states results in improved limits of 9.25 to 0.005 pb. The complementary s-channel production of an H$^{±}$ is investigated in the mass range of 0.8 to 3 TeV and the corresponding upper limits are 4.5 to 0.023 pb. These results are interpreted using different minimal supersymmetric extensions of the standard model.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

An Integrative Model for Soil Biogeochemistry and Methane Processes. II: Warming and Elevated CO 2 Effects on Peatland CH 4 Emissions

Peatlands are one of the largest natural sources for atmospheric methane (CH 4 ), a potent greenhouse gas. Climate warming and elevated atmospheric carbon dioxide (CO 2 ) are two important environmental factors that have been confirmed to stimulate peatland CH 4 emissions; however, the mechanisms underlying enhanced emissions remain elusive. A data-model integration approach was applied to understand the CH 4 processes in a northern temperate peatland under a gradient of warming and doubled atmospheric CO 2 concentration. We found that warming and elevated CO 2 stimulated CH 4 emissions through different mechanisms. Warming initially stimulated but then suppressed vegetative productivity while stimulating soil organic matter (SOM) mineralization and dissolved organic carbon (DOC) fermentation, which led to higher acetate production and enhanced acetoclastic and hydrogenotrophic methanogenesis. Warming also enhanced surface CH 4 emissions, which combined with warming-caused decreases in CH 4 solubility led to slightly lower dissolved CH 4 concentrations through the soil profiles. Elevated CO 2 enhanced ecosystem productivity and SOM mineralization, resulting in higher DOC and acetate concentrations. Higher DOC and acetate concentrations increased acetoclastic and hydrogenotrophic methanogenesis and led to higher dissolved CH 4 concentrations and CH 4 emissions. Both warming and elevated CO 2 had minor impacts on CH 4 oxidation. A meta-analysis of warming and elevated CO 2 impacts on carbon cycling in wetlands agreed well with a majority of the modeled mechanisms. Finally, this mechanistic understanding of the stimulating impacts of warming and elevated CO 2 on peatland CH 4 emissions enhances our predictability on the climate-ecosystem feedback.

54 ENVIRONMENTAL SCIENCES↗

Measurement of the Ratios of Branching Fractions R ( D * ) and R ( D 0 )

The ratios of branching fractions $R(D*)$ ≡ $B(\overline{B} → D*τ^-\overline{ν}_μ$)/$B$($\overline{B}$ → $D*μ^-\overline{ν}_μ$) and $R$($D$ 0 ) ≡ $B$($B$ - → $D^0τ^-\overline{v}_τ$)/$B$($B$ - → $D^0μ^-\overline{v}_μ$) are measured, assuming isospin symmetry, using a sample of proton-proton collision data corresponding to 3.0 fb -1 of integrated luminosity recorded by the LHCb experiment during 2011 and 2012. The tau lepton is identified in the decay mode $τ^-$ → $μ^-ν_τ\overline{ν}_μ$. The measured values are $R$($D$*) = 0.281 ± 0.018 ± 0.024 and $R$($D$ 0 ) = 0.441 ± 0.060 ± 0.066, where the first uncertainty is statistical and the second is systematic. The correlation between these measurements is $ρ$ = -0.43. The results are consistent with the current average of these quantities and are at a combined 1.9 standard deviations from the predictions based on lepton flavor universality in the standard model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Search for $t\bar{t}H/A \rightarrow t\bar{t}t\bar{t}$ production in proton–proton collisions at $\sqrt{s}=13$ $\text {TeV}$ with the ATLAS detector

A search is presented for a heavy scalar (H) or pseudo-scalar (A) predicted by the two-Higgs-doublet models, where the H/A is produced in association with a top-quark pair $(t\bar{t}H/A),$ and with the H/A decaying into a $t\bar{t}$ pair. The full LHC Run 2 proton–proton collision data collected by the ATLAS experiment is used, corresponding to an integrated luminosity of $139~\text {fb}^{-1}.$ Events are selected requiring exactly one or two opposite-charge electrons or muons. Data-driven corrections are applied to improve the modelling of the $t\bar{t}$ +jets background in the regime with high jet and b-jet multiplicities. These include a novel multi-dimensional kinematic reweighting based on a neural network trained using data and simulations. An H/A-mass parameterised graph neural network is trained to optimise the signal-to-background discrimination. In combination with the previous search performed by the ATLAS Collaboration in the multilepton final state, the observed upper limits on the $t\bar{t}H/A \rightarrow t\bar{t}t\bar{t}$ production cross-section at 95% confidence level range between 14 fb and 5.0 fb for an H/A with mass between 400 GeV and 1000 GeV , respectively. Assuming that both the H and A contribute to the $t\bar{t}t\bar{t}$ cross-section, tan β values below 1.7 or 0.7 are excluded for a mass of 400 GeV or 1000 GeV , respectively. The results are also used to constrain a model predicting the pair production of a colour-octet scalar, with the scalar decaying into a $t\bar{t}$ pair.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Convergent Manufacturing of Large-Scale Components for Nuclear Applications, via Additive Manufacturing and Powder Metallurgy Hot Isostatic Pressing

Powder metallurgy (PM)–hot isostatic pressing (PM-HIP) has long been recognized as a powerful route for producing fully dense, near net shape metallic components. By consolidating powders under high temperature and pressure, HIP provides isotropic properties, uniform microstructures, and scalability to complex geometries that are vital for sectors such as aerospace, energy, and nuclear power. Yet despite these advantages, the technology has remained constrained by costly trial and error canister fabrication, limitations of conventional forging, and incomplete knowledge about how the canister design influences final part properties. Additive manufacturing (AM), by contrast, thrives on design freedom and geometric flexibility but struggles with speed, scalability, and cost when applied to very large structures. The research presented in this report investigated how a convergent manufacturing approach, combining AM with PM-HIP, can merge the strengths of both technologies, leveraging AM’s flexibility for canister design and HIP’s consolidation capability to deliver reliable, large, and complex parts. The work progressed through three case studies that built on one another in scale and complexity. Small cylindrical canisters fabricated by conventional methods, laser powder bed fusion, and directed energy deposition were filled with stainless steel powders and subjected to HIP. The resulting parts demonstrated near-full density and mechanical properties on par with wrought stainless steel, showing for the first time that AM canisters can be a direct substitute for conventional ones without sacrificing quality. The next step involved a medium-scale, noncentrosymmetric T-valve, which is an enclosed, multibranch geometry that tested the limits of AM + PM-HIP integration. The T-valve achieved predictable shrinkage and uniform densification, confirming feasibility for enclosed designs. However, this study also revealed oxide inclusions and interfacial challenges at the AM + HIP boundary, underscoring the critical importance of controlling interface chemistry and employing robust, in situ strategies, such as melt pool monitoring and thermal monitoring, coupled with nondestructive evaluation techniques such as x-ray computed tomography. Finally, the effort culminated in fabricating a large-scale impeller weighing nearly 2000 lb and spanning 5 ft in diameter. Produced via multirobot wire arc AM and hot isostatic pressed to near-full density, the impeller validated industrial-scale feasibility. Predictive models closely matched experimental shrinkage, tensile properties were spatially uniform across the component, and the AM + PM-HIP interface proved mechanically sound despite the presence of oxide-decorated prior particle boundaries. This large-scale demonstration is a major milestone, showing that hybrid AM + PM‑HIP can reliably deliver components at reactor-relevant scales. Collectively, these studies charted a logical pathway: small-scale work built scientific confidence, medium-scale work highlighted opportunities and challenges, and large-scale work proved industrial impact. The overarching conclusion of this report is that AM + PM-HIP should not be seen as a replacement for forging but as a complementary pathway that provides the US with flexibility, resilience, and new options for manufacturing nuclear-grade components. Looking ahead, several directions emerge as critical to sustaining progress. Predictive modeling must become faster, more accessible, and more accurate, with digital twins and machine learning reducing reliance on trial and error. Powders and alloys must be optimized for HIP, with improved cleanliness, reduced oxides, and tailored chemistries that enhance creep, fatigue, and irradiation resistance. Interfaces between AM and HIP regions must be better engineered through coatings, machining strategies, and surface treatments to mitigate oxide formation and ensure reliable bonding to explore opportunities for HIP of targeted compositional parts, as well as multimaterial HIP cladding applications. Monitoring and nondestructive evaluation need to expand, incorporating multimodal sensors, x-ray computed tomography, and real-time data integration through platforms such as Pelican. At the same time, the pathway to industrial adoption requires techno-economic analysis, machinability studies, and qualification frameworks aligned with industry and regulatory standards. Finally, workforce and academic engagement must be strengthened. Programs that train technicians and engineers for US Navy and US Department of Energy manufacturing challenges should be paired with academic partnerships to support fundamental research, with open sharing of non-export-controlled data to accelerate innovation and build the next generation of experts. In conclusion, this report demonstrates that hybrid AM + PM-HIP is scientifically viable and strategically important. By combining the design agility of AM with the consolidation strength of HIP and embedding modeling, monitoring, and workforce development, this approach provided a transformative new capability for US manufacturing. The path forward is clear: hybrid AM + PM-HIP is not just a promising research direction but is also potentially an industrially relevant pathway that can reshape how nuclear-grade components are designed, qualified, and deployed.

36 MATERIALS SCIENCE↗

A nanocryotron memory and logic family

The development of superconducting electronics based on nanocryotrons has been limited so far to few device circuits, in part due to the lack of standard and robust logic cells. Here, we introduce and experimentally demonstrate designs for a set of nanocryotron-based building blocks that can be configured and combined to implement memory and logic functions. The devices were fabricated by patterning a single superconducting layer of niobium nitride and measured in liquid helium on a wide range of operating points. The tests show 10 - 4 bit error rates with above ± 20 % margins up to 50 MHz and the possibility of operating under the effect of an out-of-plane 36 mT magnetic field, with ± 30 % margins at 10 MHz. Additionally, we designed and measured an equivalent delay-flip-flop made of two memory cells to show the possibility of combining multiple building blocks to make larger circuits. These blocks may constitute a solid foundation for the development of nanocryotron logic circuits and finite-state machines with potential applications in the integrated processing and control of superconducting nanowire single-photon detectors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Measurement of the Higgs boson mass and width using the four-lepton final state in proton-proton collisions at $\sqrt{s}$ =13 TeV

A measurement of the Higgs boson mass and width via its decay to two 𝑍 bosons is presented. Proton-proton collision data collected by the CMS experiment, corresponding to an integrated luminosity of 138 fb −1 at a center-of-mass energy of 13 TeV, is used. The invariant mass distribution of four leptons in the on-shell Higgs boson decay is used to measure its mass and constrain its width. This yields the most precise single measurement of the Higgs boson mass to date, 125.04 ± 0.12 GeV, and an upper limit on the width Γ 𝐻 < 330 MeV at 95% confidence level. A combination of the on- and off-shell Higgs boson production decaying to four leptons is used to determine the Higgs boson width, assuming that no new virtual particles affect the production, a premise that is tested by adding new heavy particles in the gluon fusion loop model. This result is combined with a previous CMS analysis of the off-shell Higgs boson production with decay to two leptons and two neutrinos, giving a measured Higgs boson width of 3.0$^{+2.0}_{−1.5}$ MeV, in agreement with the standard model prediction of 4.1 MeV. The strength of the off-shell Higgs boson production is also reported. The scenario of no off-shell Higgs boson production is excluded at a confidence level corresponding to 3.8 standard deviations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Bifacial Photovoltaic Modules and Systems: Experience and Results from International Research and Pilot Applications

Within the framework of IEA PVPS, Task 13 aims to provide support to market actors working to improve the operation, the reliability and the quality of PV components and systems. Operational data from PV systems in different climate zones compiled within the project will help provide the basis for estimates of the current situation regarding PV reliability and performance. The general setting of Task 13 provides a common platform to summarize and report on technical aspects affecting the quality, performance, reliability and lifetime of PV systems in a wide variety of environments and applications. By working together across national boundaries we can all take advantage of research and experience from each member country and combine and integrate this knowledge into valuable summaries of best practices and methods for ensuring PV systems perform at their optimum and continue to provide competitive return on investment. Task 13 has so far managed to create the right framework for the calculations of various parameters that can give an indication of the quality of PV components and systems. The framework is now there and can be used by the industry who has expressed appreciation towards the results included in the high-quality reports. The IEA PVPS countries participating in Task 13 are Australia, Austria, Belgium, Canada, Chile, China, Denmark, Finland, France, Germany, Israel, Italy, Japan, the Netherlands, Norway, Spain, Sweden, Switzerland, Thailand, and the United States of America.

14 SOLAR ENERGY↗

Designing New Materials for Photovoltaics: Opportunities for Lowering Cost and Increasing Performance through Advanced Material Innovations

Within the framework of IEA PVPS, Task 13 aims to provide support to market actors working to improve the operation, the reliability and the quality of PV components and systems. Operational data from PV systems in different climate zones compiled within the project will help provide the basis for estimates of the current situation regarding PV reliability and performance. The general setting of Task 13 provides a common platform to summarize and report on technical aspects affecting the quality, performance, reliability and lifetime of PV systems in a wide variety of environments and applications. By working together across national boundaries we can all take advantage of research and experience from each member country and combine and integrate this knowledge into valuable summaries of best practices and methods for ensuring PV systems perform at their optimum and continue to provide competitive return on investment. Task 13 has so far managed to create the right framework for the calculations of various parameters that can give an indication of the quality of PV components and systems. The framework is now there and can be used by the industry who has expressed appreciation towards the results included in the high-quality reports. The IEA PVPS countries participating in Task 13 are Australia, Austria, Belgium, Canada, Chile, China, Denmark, Finland, France, Germany, Israel, Italy, Japan, the Netherlands, Norway, Spain, Sweden, Switzerland, Thailand, and the United States of America.

14 SOLAR ENERGY↗

Digital Platform Informed Certification of Components Derived from Advanced Manufacturing Technologies

The Transformational Challenge Reactor is being designed at Oak Ridge National Laboratory to demonstrate the feasibility of constructing a reactor core using advanced manufacturing technology. This technology includes additive manufacturing combined with machine learning, materials science, and data science technologies in an effort to facilitate the expansion of additive manufacturing into advanced nuclear energy systems and other applications requiring a high level of quality assurance. The Transformational Challenge Reactor is employing additive manufacturing and artificial intelligence to deliver a new approach. Beginning in FY21, the focus of the program has shifted away from demonstrating a reactor, and instead, towards delivering on four key thrust areas: (1) artificial intelligence-informed design, (2) advanced materials, (3) integrated sensing and control, and (4) the digital platform. Of these four thrust areas, the most pertinent to this report is the digital platform. The digital platform has the potential to be a key enabler for a paradigm shift in how components, those derived from advanced manufacturing technologies, are certified for use in nuclear applications. This is achieved primarily using machine learning to discover correlations from the abundance of data produced through additive manufacturing and those physical properties critical to the performance of the component.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

High Throughput Computational Framework of Materials Properties for Extreme Environments

This project aims to establish a framework capable of efficiently predicting the properties of structural materials for service in harsh environments over a wide range of temperatures and over long periods of time. The approach is to develop and integrate high throughput first-principles calculations in combination with machine learning (ML) methods, perform high throughput CALPHAD (calculations of phase diagrams) modeling, and carry out finite element method (FEM) simulations. Relevant to high temperature service in fossil power system, nickel-based superalloys such as Inconel 740 and Haynes 282 as well as the associated (Ni-Cr-Co)-Al-C-Fe-Mn-Mo-Nb-Si-Ti system, were investigated. The present framework was built on the concept of phase-based property data, in which properties of individual phases are modeled as a function of internal and external independent variables. This project established an open-source infrastructure with the following capabilities: (1) High throughput implementation of first-principles calculations at finite temperatures and variable compositions using both accurate phonon calculations and the efficient Debye model for thermodynamic properties, elastic constants, diffusion coefficients, vacancy formation, stacking and twin faults, and dislocation mobility; i.e., using the developed code DFTTK; (2) Machine learning capabilities to predict the above properties so that the number of first-principles calculations can be significantly reduced; e.g., using the developed code SIPFENN; (3) High throughput CALPHAD modeling of the above properties as a function of temperature and composition using our unique capability based on ESPEI and PyCalphad; (4) New capabilities to predict the stress-strain behavior of individual phases; and (5) New models for tensile strength prediction in common FEM software with the crystal plasticity finite element simulations (CPFEM).

, Ni-based superalloys↗

Artificial-Intelligence Aided Design and Synthesis of Novel Layered 2D Multi-Principal Element Materials for Energy Storage (Final Report)

This DOE-EPSCoR project aimed to predict, synthesize, and characterize novel layered two-dimensional (2D) high-entropy materials (HEMs). These 2D-HEMs, composed of multiple principal elements in nearly equal concentrations, are distinct from traditional 2D materials (typically containing two or three elements) and conventional alloys (dominated by a single primary element with minor secondary additions). Their unique structural and compositional features enable significant lattice strain accommodation, resulting in enhanced electrode performance and potential applications in catalysis, hydrogen storage, sensing, quantum information technologies, and flexible electronics. The research focused on addressing four fundamental questions: (i) What combinations of elements can form stable and synthesizable 2D-HEMs? (ii) What mechanisms drive the stability and synthesizability of crystalline single-phase 2D-HEMs? (iii) How do local chemical disorder and defects influence the macroscopic electronic and mechanical properties? and (iv) What charge storage mechanisms are active in selectively synthesized 2D-HEMs for battery and supercapacitor electrode applications? To achieve these goals, the project employed an integrated theory-experiment approach, incorporating high-throughput first-principles calculations, theoretical modeling, data mining, experimental synthesis, and advanced characterization techniques. The advanced computing resources and state-of-the-art experimental characterization facilities at Oak Ridge National Laboratory (ORNL) were leveraged through collaboration. Beyond scientific advancements, the project contributed to workforce development. Two postdoctoral researchers and three graduate students at the University of Maine were trained through co-advising by ORNL scientists and collaborative interactions, strengthening their expertise in cutting-edge materials science.

36 MATERIALS SCIENCE↗