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At least 199 records · Page 11

Parallel-in-Time Solution of Allen-Cahn Equations by Integrating Operator Learning into the Parareal Method

While recent advances in deep learning have shown promising efficiency gains in solving time-dependent partial differential equations (PDEs), matching the accuracy of conventional numerical solvers still remains a challenge. One strategy to improve the accuracy of deep learning-based solutions for time-dependent PDEs is to use the learned model as the coarse propagator in the Parareal method and a traditional numerical method as the fine solver. However, successful integration of deep learning into the Parareal method requires consistency between the coarse and fine solvers, particularly for PDEs exhibiting rapid changes such as sharp transitions. Here, to ensure this consistency, we propose using convolutional neural networks (CNNs) to learn the fully discrete time-stepping operator defined by the same numerical scheme employed as the fine solver. We demonstrate the effectiveness of the proposed method in solving the classical and mass-conservative Allen–Cahn (AC) equations. Through iterative updates in the Parareal algorithm, our approach achieves a significant computational speedup compared to traditional fine solvers while converging to high-accuracy solutions. Our results highlight that the proposed hybrid Parareal algorithm effectively accelerates simulations, particularly when implemented on multiple GPUs, and converges to the desired accuracy in only a few iterations. Another advantage of our method is that the CNN model is trained on trajectory-based data generated from random initial conditions, such that the trained model can be used to solve the AC equations with various initial conditions without retraining. This work demonstrates the potential of integrating neural network methods into parallel-in-time frameworks for efficient and accurate simulations of time-dependent PDEs.

97 MATHEMATICS AND COMPUTING↗

Predicting phase transitions in PbTi⁢O 3 using zentropy through quasiharmonic phonon calculations

According to x-ray diffraction (XRD) measurements, PbTi⁢O 3 undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However, x-ray absorption fine-structure (XAFS) measurements indicate that PbTi⁢O 3 is locally tetragonal even after the phase transition. The difference in these results is because XAFS measurements can probe local features of a structure, while XRD averages over such local features. For both measurements to be consistent, PbTi⁢O 3 is macroscopically cubic but locally tetragonal after the phase transition. Despite this, most models, such as the Landau-Ginsburg-Devonshire theory and effective Hamiltonians, are still unable to explain this phenomenon. Moreover, these methods involve model parameters fitted to experimental or theoretical data and do not consider other tetragonal configurations, such as domain walls, to predict the phase transition. In our previous study, we used our zentropy approach to predict the phase transition by considering the tetragonal FE ground-state configuration and the tetragonal 90° and 180° domain wall configurations with their total energies at 0 K. Here, in this paper, the Helmholtz energies of the three configurations are obtained from density functional theory calculations through energy-volume curves and phonon calculations. The predicted phase transition temperature using the meta-GGA 𝑟 2⁢ SCAN and revised multiplicities of configurations is 716 K, showing good agreement with the experimental value of 763 K.

36 MATERIALS SCIENCE↗

Benchmarking Density Functional Theory Methods for Efficient Calculations of a Strongly Correlated Li 1– x Ni 1– y O 2−δ System

Transition metal oxides (TMOs), such as LiNiO 2 , are promising candidates for energy storage and electronic devices due to their unique electronic properties, exceptional physical and chemical characteristics, and ability to adopt multiple oxidation states. However, accurately predicting their properties using mean-field density functional theory (DFT) is challenging due to the presence of strongly correlated d-electrons and the complex interplay between their structural, electronic, and magnetic responses. These challenges are further exacerbated by the need to model defects, surfaces, and interfaces, which require computationally efficient, large-scale simulations. To address these issues, we carry out a benchmark study on the Li 1–x NiO 2 system, evaluating the performance of several popular functionals. Our findings demonstrate that combining SCAN functional relaxation with single-step HSE calculations provides a practical and scalable computational strategy. This approach balances accuracy and efficiency, enabling high-throughput simulations of strongly correlated TMOs and improved predictive modeling capability of TMOs for practical applications.

25 ENERGY STORAGE↗

Exploration of signal processing methods for superconducting magnet and quench data

Quenching is the phenomenon of a superconducting magnetic material carrying current transitioning into a regular conducting material. This may cause severe and irreparable damage to the superconductor due to Joule heating. The Magnet Department at Fermi National Accelerator Laboratory (FNAL) has acquired experimental data through quench antenna arrays that are recorded when the quench is detected. These data are in terms of voltage signals that are sampled at 100kHz for several minutes. There are multiple channels and each channel provides a data set of more than 20 million observations, while there is one channel, called the trigger channel which shows the time when quench is detected. Despite some advancements that were made including machine learning, data complexity still shadows the progress. In this work, we studied a multi-resolution analysis of the quench antenna data through the Haar wavelet transform. In particular, we applied the maximally overlapped discrete w avelet transform (MODWT) of a suitable level L to the given data and then projected it onto the wavelet basis. This decomposes a given signal (Original data) $x ϵ \mathbb{R}^N$ into $L + 1$ subspaces of $\mathbb{R}^N$. One of the subspaces called the approximation, captures the trend of the signal, and the others, called the details, capture the fluctuations at different frequency bands. This decomposition provides a clear trend of the data at a suitable level and also various activities (spikes) are seen in the details of the decomposition at every level. These spikes might reveal some information about the quench under investigation but in any case, give information about magnet behavior. Also, this decomposition is seen to be very useful in removing noise present in the data due to the source or mechanism of the experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Uncertainty quantification and reliability assessment for intermodal freight transportation

Intermodal freight optimization models support cost-effective, low-emission, and timely goods movement by coordinating trucks, rail, and barges. These models determine optimal flows, routing, and modal switches while respecting infrastructure and operational constraints. However, their real-world utility is often undermined by pervasive uncertainties-such as fluctuating transportation costs and emissions, variable terminal capacities, and uncertain freight demand-that distort key performance outcomes, including total system cost, carbon footprint, and transit time reliability. This study presents a structured framework for quantifying uncertainty in intermodal freight transportation (IFT) optimization. The framework evaluates how input uncertainty affects system performance and reliability, a critical need for ensuring that model-based decisions remain robust under real-world variability, especially amid volatile fuel prices, shifting demand, and growing disruptions. It integrates three complementary methods: (1) Sobol-based global sensitivity analysis to identify influential parameters affecting cost, emissions, and transit time, (2) Monte Carlo-based capacity perturbation analysis to assess robustness under probabilistic facility disruptions, and (3) Monte Carlo filtering with Bayesian inference to detect threshold-based performance vulnerabilities. The results highlight diesel truck unit cost as the dominant driver of variability. To improve system resilience, planners should prioritize uncertainty in fuel-related parameters when designing intermodal strategies.

Intermodal freight transportation↗

Intercalation-Induced Topotactic Phase Transformation of Tungsten Disulfide Crystals

Recent research has demonstrated the potential for topological superconductivity, anisotropic Majorana bound states, optical nonlinearity, and enhanced electrochemical activity for transition metal dichalcogenides (TMDs) with a 2M structure. These unique TMD compounds exhibit metastability and, upon heating, undergo a transition to the thermodynamically stable 2H phase. The 2M phase is commonly made at high temperatures using traditional solid-state methods, and this metastability further complicates the growth of large 2M WS 2 crystals. Herein, a novel synthetic method was developed, focusing on a molten salt reaction to synthesize large 2H crystals and then inducing transformation to the 2M phase through intercalation and thermal treatment. The 2H crystals were intercalated via a room-temperature sodium naphthalenide solution, producing a previously unreported Na-intercalated 2H WS 2 phase. Thermal heating was required to facilitate the phase transition to the intercalated 2M crystal structure. This phase transition was studied by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), selected area electron diffraction (SAED), electron dispersive X-ray spectroscopy (EDS), and Raman spectroscopy, which confirmed the synthesis of the intercalated 2M phase. Upon deintercalation, crystal and powder samples showed superconductivity with a T c of 8.6–8.7 K, similar to previously reported values. The generality of this process was further demonstrated using alkali metal triethyl borohydride to intercalate 2H WS 2 and produced the desired 2M phase. This novel synthetic method has broad implications for discovering metastable phases in other TMD families and layered materials. Furthermore, separation of the intercalation and phase transition also has the potential to allow for large-scale synthesis of this technologically important phase with greater control over each step of the reaction.

36 MATERIALS SCIENCE↗

Incorporating Coverage-Dependent Reaction Barriers into First-Principles-Based Microkinetic Models: Approaches and Challenges

Mean-field microkinetic models (MKMs) are appealing for their relatively facile construction, computational tractability, and high-throughput catalyst screening capabilities. As such, they will continue to be a valuable tool for materials design in heterogeneous catalysis even as the field aims to describe more complex systems. Numerous prior reports have provided the groundwork for constructing first-principles-based MKMs, including the analysis of strategies for incorporating lateral interactions into thermodynamic parameters (e.g., adsorption energies). Yet, there remains a need for concerted dialogue on methods for calculating and incorporating coverage-dependent kinetic parameters into MKMs. In this Perspective, we assess strategies for doing so, including the corresponding key physical implications and computational challenges. Here, we emphasize that decoupling thermodynamic and kinetic parameters within MKMs can violate thermodynamic consistency and risk unphysical solutions. For some reactions and catalyst materials, scaling relationships can predict coverage-dependent activation energies, but there are several exceptions evident in the literature, indicating that this approach is not universally applicable and that the field could benefit from research aimed at elucidating the limitations. Conducting high-coverage transition state searches is a rigorous but computationally costly strategy, and the effects of various methods for mitigating this cost on resulting energetics have yet to be broadly explored and validated. The goal of this Perspective is to generate discussion on and inspire focused research into the physical relevance of approaches for describing coverage-dependent reaction barriers in MKMs, including the development of computationally tractable methodologies, to advance the applicability of MKMs across diverse reaction chemistries and conditions.

36 MATERIALS SCIENCE↗

Inverter Intensive Hybrid Power Plant Modeling with Small-Signal Stability Augmentation through Flexible Operation Mode Transition

Hybrid power plants (HPPs) prompt the penetration of inverter-based renewable energy sources (RES) in transmission systems; however, given their low-inertia nature, HPPs are dominated by power electronic inverters, so there are inevitable challenges in system stability when increasing numbers of HPPs are integrated into the modern power grids. To boost the penetration level of HPPs without jeopardizing system stability, it is desirable to equip them with operational characteristics (i.e., grid-forming capabilities) that are comparable to those of conventional power plants dominated by synchronous generators (SGs). In this paper, a holistic model of inverter intensive HPP is derived and a bi-level hierarchical control is developed to allow HPPs to flexibly switch among the designed operation modes (i.e., P-Q, P-V, and isochronous modes). Compared to SGs, which have limited controllability, the operation mode of each HPP could vary as requested. Such flexible mode transitions could be integrated into the secondary plant-level control and be leveraged as an additional control degree to further augment system stability. Further, the system small-signal stability margin is quantified with varying HPP operation modes. More importantly, modal analysis is thereby conducted to quantify the impacts of mode transition on the system oscillatory modes. The effectiveness of the proposed HPP bi-level hierarchical control is verified using extensive case studies based on the simplified real-world island power grid, and the results validate that the system small-signal stability margin can be enhanced with the additional degree of control flexibility enabled by HPP operation mode transition. The real-time hardware-in-the-loop (HIL) results are also provided to verify the proposed method.

grid-forming control↗

Blueprinting Electrified Transit System Implementation

To achieve a more affordable and reliable transportation system, we need to smartly upgrade our power systems and install a large number of charging stations, but conventional planning methods are not up to the task. By applying advanced simulation and optimization tools, we can design a smarter, more cost-effective electric transportation network. The initial focus was on public transit systems, demonstrating how this approach can deliver broader economic, reliability, and air quality benefits nationwide.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Development of an ERT‐Based Framework for Bentonite Buffers Monitoring From Laboratory Tests: 2. Quantitative Moisture Dynamics Estimation Model

Abstract The long‐term containment of high‐level radioactive waste in geological disposal repositories relies on Engineered Barrier Systems (EBS), with bentonite clay emerging as a candidate material due to its unique properties. Understanding moisture dynamics within bentonite buffers is crucial for EBS performance, as it directly influences the material's swelling capacity, thermal and hydraulic conductivity, mechanical properties, and long‐term evolution under complex thermal‐hydrological‐mechanical (THM) processes. This study develops an advanced Electrical Resistivity Tomography (ERT)‐based framework to quantitatively monitor moisture dynamics under THM conditions. Our framework extends the Waxman‐Smits model to incorporate the coupled effects of temperature, water content, fluid chemistry, and mechanical changes on bentonite's electrical properties. Utilizing HotBENT‐Lab data from our companion paper, which includes electrical conductivity, CT density, and thermocouple measurements, this study offers a novel methodological framework bridging different scales of the model. Our results show that the extended model can estimate water content from ERT data, capturing spatial and temporal variations in moisture distribution within bentonite columns. However, the model tends to overestimate water content compared to CT density‐derived measurements. We address this discrepancy by incorporating a simplified swelling effect model, which improves agreement between ERT and CT density‐based water content estimates. We also discuss model limitations, including simplified treatment of swelling and micropore effects, and propose a conceptual framework for transitioning from laboratory to field applications, addressing challenges such as parameter scalability, field validation methods, and integration of diverse data sources. This ERT‐based framework can potentially advance real‐world moisture monitoring of bentonite‐based EBS in nuclear waste repositories. Plain Language Summary Safely containing high‐level radioactive waste depends on barriers made from materials like bentonite clay, which is effective because it swells and seals in the waste. To ensure these barriers work well over time, it's important to understand how moisture moves through the clay. Our study developed a new method using ERT to monitor moisture levels in bentonite under conditions that mimic those in actual storage sites, including changes in temperature, water content, and mechanical stress. This study improved an existing model to better account for how these factors affect the clay, allowing us to create more accurate moisture maps. Initially, the proposed model overestimated the amount of water in the clay, but its accuracy was improved by factoring in how the clay swells when wet. This study also identified some limitations of the model and suggested ways to adapt it for use in real‐world waste storage sites. This new approach could lead to better monitoring and safety checks for nuclear waste storage systems, helping to ensure long‐term containment. Key Points This work develops an ERT‐based framework extending the Waxman‐Smits model to monitor bentonite moisture dynamics during coupled THM processes The extended model accurately estimates water content from Electrical Resistivity Tomography data, incorporating swelling effects to improve precision This work proposes a conceptual framework for transitioning from laboratory to field applications, advancing EBS monitoring in nuclear waste repositories

Chen, Hang↗

A Stable and Ultrafast Control for Multiparallel Grid-Tied SiC Inverters With LVRT Capability Considering Cable Impedance

The stability of multiparalleled grid-tied inverters remains a challenging issue especially during low-voltage ride-through (LVRT) in the presence of grid impedance. SiC device-based grid-tied inverters can achieve advantages such as higher efficiency, reduced size of interface filters, and fast dynamics; however, they can exacerbate this stability issue particularly when LVRT occurs along with high inrush current due to their low inertia characteristics. In this article, a direct deadbeat control method without any PI control loop is proposed for multiparallel grid-tied SiC inverters. The proposed control achieves instantaneous current regulations within switching cycles. In addition, it mitigates high inrush currents and maintains stability during LVRT transients without requiring mode transitions between normal and LVRT operation modes, thereby achieving an ultrafast response and seamless operation through this unified control method. The Lyapunov method is applied to analyze the multiparallel inverter stability in the presence of grid impedance with proposed deadbeat control method. The inverter V-I trajectories during LVRT transients are derived to illustrate the ultrafast and stable feature of proposed control. Finally, the experimental results of two grid-tied SiC inverters operating at LVRT transients are provided to verify the advantages of the proposed control method.

14 SOLAR ENERGY↗

Time-resolved Brownian tomography of single nanocrystals in liquid during oxidative etching

Colloidal nanocrystals inherently undergo structural changes during chemical reactions. The robust structure-property relationships, originating from their nanoscale dimensions, underscore the significance of comprehending the dynamic structural behavior of nanocrystals in reactive chemical media. Moreover, the complexity and heterogeneity inherent in their atomic structures require tracking of structural transitions in individual nanocrystals at three-dimensional (3D) atomic resolution. In this study, we introduce the method of time-resolved Brownian tomography to investigate the temporal evolution of the 3D atomic structures of individual nanocrystals in solution. The methodology is applied to examine the atomic-level structural transformations of Pt nanocrystals during oxidative etching. The time-resolved 3D atomic maps reveal the structural evolution of dissolving Pt nanocrystals, transitioning from a crystalline to a disordered structure. Our study demonstrates the emergence of a phase at the nanometer length scale that has received less attention in bulk thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Micro-segregation phenomena and related spectroscopic signals in melt-grown β-Ga2O3 single crystals

One of the primary advantages of β-Ga2O3 over incumbent wide bandgap semiconductors is the ability to grow directly from the melt. Melt growth, using Czochralski or similar methods, results in impurities in the crystal which originate from the crucible, such as iridium and other transition metals like chromium. These impurities exhibit optoelectronic signatures useful for their identification and sensitive to the Fermi energy of a given crystal (i.e., signatures vary with the electrical conductivity of the matrix). In this work, we describe how laser Raman systems can be used to map and spatially correlate Cr3+ photoluminescence, electronic-coupled Raman scattering from Ir4+d–d internal transitions, and the Raman line attributed to hydrogenic shallow donors. Laser ablation inductively coupled plasma mass spectrometry directly measured spatially dependent relative metal concentrations and confirmed spectroscopic signals resulting from heterogeneities in impurity concentrations in β-Ga2O3 boules. Mapping of photoluminescence and Raman-related signatures is, thus, demonstrated as an effective and facile method for spatial measurement of chemical heterogeneities in both insulating and conductive melt-grown β-Ga2O3 crystals.

Dutton, Benjamin L. (ORCID:000000031272130X)↗

Chemical Bond Covalency in Superionic Halide Solid‐State Electrolytes

Abstract Halide solid‐state electrolytes (SSEs) are promising superionic conductors with high oxidative stability and ionic conductivity, making them attractive for all‐solid‐state lithium‐ion batteries. However, most studies have focused on ion‐stacking structures, overlooking the role of bond characteristics in ionic transport. Here, we investigate bond dynamics and the superionic transition (SIT) in bromide electrolyte, Li 3 InBr 6 , using synchrotron X‐ray techniques and ab initio molecular dynamics (AIMD) simulations. We demonstrate that the SIT in halide SSEs is driven by a thermally induced transition in bonding character (ionic to covalent) rather than a change in crystal phase. AIMD simulations further reveal enhanced Li⁺ diffusion and collective anion motion at elevated temperatures. Expanding our study to Li 3 LnBr 6 (Ln = Gd, Tb, Ho, Tm, and Lu), we confirm the widespread occurrence of SIT in this material class, with Li 3 GdBr 6 exhibiting the highest ionic conductivity (5.2 mS cm −1 at 298 K). More importantly, the ionic‐covalent transition is highly tunable through electrolyte modifications, such as cation/anion substitution and synthesis methods. Our findings provide a new perspective on ionic transport, highlighting the critical role of chemical bond characteristics in halide SSEs.

Chemistry↗

NEXAFS spectroscopy of alkylated benzothienobenzothiophene thin films at the carbon and sulfur K-edges

Alkylated benzothienobenzothiophenes are an important class of organic semiconductors that exhibit high performance in solution-processed organic field-effect transistors. In this work, we study the near-edge x-ray absorption fine-structure (NEXAFS) spectra of 2,7-didecyl[1]benzothieno[3,2-b][1]benzothiophene (C 10 -BTBT) at both the carbon and sulfur K-edges. Angle-resolved experiments of thin films are performed to characterize the dichroism associated with molecular orientation. First-principles calculations using the density functional theory-based many-body x-ray absorption spectroscopy (MBXAS) method are also performed to correlate the peaks observed and their dichroism with transitions to specific antibonding molecular orbitals. Interestingly, the dichroism of the dominant, lowest energy peak is opposite at the carbon and sulfur K-edges. While the low-energy peak at the carbon K-edge is assigned to carbon 1s → π* transitions with transition dipole moment (TDM) perpendicular to the planar BTBT core, the dominant low energy peak at the sulfur K-edge is assigned to sulfur 1s → σ* transitions with TDM oriented along the long axis of the BTBT core. These differences at the sulfur and carbon K-edges are understood through the MBAXS simulations that find a reordering of the energy of the lowest energy π* and σ* transitions at the sulfur K-edge due to the strong localization of the σ* orbital over the sulfur atom. This work highlights differences in the NEXAFS spectra of organic semiconductors at carbon and sulfur K-edges and provides new insights into peak assignment and x-ray dichroism relevant for studying the molecular orientation of organic semiconductor films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Efficient analysis of magnetic field line behavior in toroidal plasmas

The confinement of plasmas in tokamaks and stellarators depends on magnetic field lines lying in nested toroidal surfaces. The transition near the plasma edge away from the lines lying in magnetic surfaces defines properties of divertors. The transition in time defines properties of disruptions. Divertor design and disruption analyses require a detailed understanding of these transitions. The use of a Fourier transform coupled with a Gaussian window function allows far more information to be extracted about these transitions using far shorter field line integrations than can be obtained using traditional methods based on Poincaré plots. The physics of divertors and disruptions is reviewed to clarify why the type of information that can be gained from more efficient methods of analysis is of central importance to the fusion program based on magnetic confinement.

Boozer, Allen H. [Columbia Univ., New York, NY (Un↗

Development of a capacitance measurement for pulsed magnetic fields

Capacitance measurements are crucial for probing the electrical properties of materials. In this study, we develop and implement a capacitance measurement technique optimized for pulsed magnetic fields. Our approach employs an auto-balancing bridge method, leveraging a high-bandwidth transimpedance amplifier to mitigate parasitic contributions from coaxial cables. This technique enables precise capacitance measurements in rapidly changing magnetic fields, as demonstrated in experiments on the magnetoelectric material NiCo 2 TeO 6 . The results reveal strong magnetoelectric coupling, including a pronounced hysteresis in capacitance that coincides with magnetization measurements and an enhanced energy dissipation peak at high sweep rates. Compared to traditional LCR meter measurements in DC fields, our method exhibits excellent agreement while providing additional insight into field-induced phase transitions. This work establishes a robust methodology for capacitance measurements under extreme conditions and opens new opportunities for studying multiferroic and correlated electron systems under high magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Performance Evaluation of LPBF Manufactured 316H Components

This work represents the continuation of a benchmark study that includes modeling, fabrication and characterization as demonstration to support industry’s adoption of advanced manufacturing processes in a variety of structures. This comprehensive study investigated the feasibility of using additive manufacturing (AM) technologies, specifically Laser Powder Direct Energy Deposition (LP-DED) and Laser Powder Bed Fusion (LPBF), to produce complex nuclear microreactor components using 316H stainless steel. The research focused on manufacturing an expanded elbow pipe component with transitioning sections, which are traditionally difficult and costly to produce through conventional manufacturing methods. The overall study’s primary objectives are therefore demonstrating AM viability for nuclear applications, optimizing process parameters, developing comprehensive material characterization protocols, validating computational modeling approaches, and establishing manufacturing guidelines for complex geometries. Although the initial work included the phased approach of cubical, upscaled cylindrical components, it is to enable to obtain more knowledge for the printing of the expanded elbow structure. The project achieved significant progress in process development by successfully optimizing LP-DED parameters to achieve 99.16-99.97% relative density in 316H stainless steel components. Through systematic evaluation of sixteen cube samples with varied laser powers (400-700W) and scan speeds (600-900 mm/min), optimal processing windows were identified at 500-550W with 600-700 mm/min or 650-700W with 650-900 mm/min scan speeds. The DED manufactured 316H demonstrated mechanical properties comparable or superior to wrought materials, with Young's modulus ranging from 153-208 GPa and controlled microstructural characteristics including greater than 95% face-centered cubic (FCC) phases and engineered cellular structures with sizes between 3.23-6.17 µm.

36 MATERIALS SCIENCE↗