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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Poisson-response Tensor-on-Tensor Regression and Applications

We introduce Poisson-response tensor-on-tensor regression (PToTR), a novel regression framework designed to handle tensor responses composed element-wise of random Poisson-distributed counts. Tensors, or multi-dimensional arrays, composed of counts are common data in fields such as inter national relations, social networks, epidemiology, and medical imaging, where events occur across multiple dimensions like time, location, and dyads. PToTR accommodates such tensor responses alongside tensor covariates, providing a versatile tool for multi dimensional data analysis. We propose algorithms for maximum likelihood estimation under a canonical polyadic (CP) structure on the regression coefficient tensor that satisfy the positivity of Poisson parameters and then provide an initial theoretical error analysis for PToTR estimators. We also demonstrate the utility of PToTR through three concrete applications: longitudinal data analysis of the Integrated Crisis Early Warning System database, positron emission tomography (PET) image reconstruction, and change-point detection of communication patterns in longitudinal dyadic data. These applications highlight the versatility of PToTR in addressing complex, structured count data across various domains.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Matrix ensembles with global symmetries and ’t Hooft anomalies from 2d gauge theory

The Hilbert space of a quantum system with internal global symmetry $\textit{G}$ decomposes into sectors labelled by irreducible representations of $\textit{G}$. If the system is chaotic, the energies in each sector should separately resemble ordinary random matrix theory. We show that such “sector-wise” random matrix ensembles arise as the boundary dual of two- dimensional gravity with a $\textit{G}$ gauge field in the bulk. Within each sector, the eigenvalue density is enhanced by a nontrivial factor of the dimension of the representation, and the ground state energy is determined by the quadratic Casimir. We study the consequences of ’t Hooft anomalies in the matrix ensembles, which are incorporated by adding specific topological terms to the gauge theory action. The effect is to introduce projective representations into the decomposition of the Hilbert space. Finally, we consider ensembles with $\textit{G}$ symmetry and time reversal symmetry, and analyze a simple case of a mixed anomaly between time reversal and an internal $\mathbb{Z}$ 2 symmetry.

2D Gravity↗
DOE OSTI2025

Néel domain walls with bistable chirality in a perpendicularly magnetized ferrimagnetic insulator

Field-free spin-orbit torque-driven domain wall motion in magnetic thin films with perpendicular magnetic anisotropy (PMA) requires the domain walls to have Néel character. Conventionally, Néel domain walls are stabilized by the Dzyaloshinskii-Moriya interaction (DMI) in ultrathin films. Here, in a europium iron garnet thin film with PMA and an additional uniaxial in-plane anisotropy, we demonstrate two bistable Néel domain wall states in the absence of DMI, and the capability to toggle the wall states with an in-plane field pulse and consequently their directions of motion under a current pulse. We present a phase diagram for the bistable Néel domain wall states as a function of in-plane field pulse width and amplitude. By fitting the experimental data to an analytical model of Néel wall reversal through the nucleation and propagation of Bloch lines, we extract the length of the initial reversed domain wall segment and Bloch line nucleation energy barrier. Current-driven motion of in-plane anisotropy stabilized Néel walls is qualitatively different from that of DMI-stabilized ones owing to the different symmetry of the effective fields that stabilize the Néel configuration. Furthermore, we present a proof of principle demonstration for 2-bit random number generation based on the stochastic reversal of domain wall chirality. These results provide critical insight into the topological energy barrier of Bloch lines and identify paths towards domain wall-based memory and computing devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct numerical simulation of open-channel flow over a heterogeneous particle bed at low relative submergence

In this article, this study investigates turbulent open-channel flows over beds of irregularly arranged particles, using direct numerical simulations at a friction Reynolds number of Re T = 300⁠. Two distinct cases are examined: a polydisperse bed (P800) composed of multiple layers of randomly distributed spheres of varying sizes, and a monodisperse bed (M1015) formed by a random distribution of uniform sized spheres, with a bottommost single layer of varied-sized particles to introduce realistic randomness. Our investigation unveils a rich network of low- and high-speed streaks within the flow field, exhibiting distinctive behaviors in different bed configurations. The P800 case presents a poorly organized flow pattern induced by the varied particle sizes and arrangements, while the M1015 case shows a more regular flow pattern, marked by larger streaks. We also observe that total wall shear stress is substantially influenced by surface roughness-induced drag, extending beyond the effects documented in existing studies of open-channel flows. The present study reveals intricate secondary flow patterns over irregular particle beds. Large-scale circulations are discerned around particle crests in the P800 case and localized circulations with increased turbulence in the M1015 case. Furthermore, analysis of Reynolds stress tensor components indicates that roughness disrupts coherent turbulent eddies, consequently mitigating peak stress. We quantify correlations between drag force and local fluid velocity fluctuations. Notably, a larger deviation in drag is observed in the P800 case compared to M1015, accentuating the influence of particle size and distribution on fluid–particle interactions.

42 ENGINEERING↗
DOE OSTI2024

Cosmic topology. Part IIa. Eigenmodes, correlation matrices, and detectability of orientable Euclidean manifolds

Abstract If the Universe has non-trivial spatial topology, observables depend on both the parameters of the spatial manifold and the position and orientation of the observer. In infinite Euclidean space, most cosmological observables arise from the amplitudes of Fourier modes of primordial scalar curvature perturbations. Topological boundary conditions replace the full set of Fourier modes with specific linear combinations of selected Fourier modes as the eigenmodes of the scalar Laplacian. We present formulas for eigenmodes in orientable Euclidean manifolds with the topologiesE 1 –E 6 ,E 11 ,E 12 ,E 16 , andE 18 that encompass the full range of manifold parameters and observer positions, generalizing previous treatments. Under the assumption that the amplitudes of primordial scalar curvature eigenmodes are independent random variables, for each topology we obtain the correlation matrices of Fourier-mode amplitudes (of scalar fields linearly related to the scalar curvature) and the correlation matrices of spherical-harmonic coefficients of such fields sampled on a sphere, such as the temperature of the cosmic microwave background (CMB). We evaluate the detectability of these correlations given the cosmic variance of the observed CMB sky. We find that topologies where the distance to our nearest clone is less than about 1.2 times the diameter of the last scattering surface of the CMB give a correlation signal that is larger than cosmic variance noise in the CMB. This implies that if cosmic topology is the explanation of large-angle anomalies in the CMB, then the distance to our nearest clone is not much larger than the diameter of the last scattering surface. We argue that the topological information is likely to be better preserved in three-dimensional data, such as will eventually be available from large-scale structure surveys.

Astronomy & Astrophysics↗
DOE OSTI2026

Propagation of partially spatially coherent laser beams in instantaneous Kerr media

The propagation of intense, partially spatially coherent laser beams in a medium with instantaneous third-order susceptibility is studied analytically and numerically. For sufficiently high power relative to that required for nonlinear self-focusing, the propagation initially proceeds in two stages. In the first stage, spatial coherence builds up, and in the second stage, the number of speckles reduces. Once the degree of coherence is sufficiently high, whole-beam self-focusing occurs. The beam power is mostly confined within the initial spot radius. Two analytical approaches for describing the evolution of the beam are presented. The method of moments leads to an analytical solution for the rms spot radius that is in excellent agreement with simulations. This method does not require any knowledge of the field statistics beyond the initial conditions and provides no information about the evolution of the individual speckles. The other approach employs a self-similar solution for the second-order coherence function of the field and assumes that the fourth-order coherence function is factorizable and obeys complex circular Gaussian random statistics. The latter method also leads to an analytical expression for the spot radius, but its predictions for the qualitative evolution of the speckles disagree with wave-optics simulations.

lasers↗
DOE OSTI2024

Low-energy enhancement in the magnetic dipole γ-ray strength functions of heavy nuclei

A low-energy enhancement (LEE), which was observed experimentally in the gamma-ray strength function (γSF) describing the decay of compound nuclei, would have profound effects on r-process nucleosynthesis if it persists in heavy neutron-rich nuclei. The LEE was shown to be a feature of the magnetic dipole (M1) strength function in configuration-interaction shell-model calculations in medium-mass nuclei. However, its existence in heavy open-shell nuclei remains an open question. Here, using a combination of many-body methods, we identify a LEE in the M1 γSFs of heavy samarium nuclei. In particular, we use the static-path plus random-phase approximation (SPA+RPA), which includes static and small-amplitude quantal fluctuations beyond the mean field. Using the SPA+RPA strength as a prior, we apply the maximum-entropy method (MEM) to obtain finite-temperature M1 γSFs from exact imaginary-time response functions calculated with the shell model Monte Carlo (SMMC) method. We find that the slope of the LEE in samarium isotopes is roughly independent of the average initial energy over a wide range below the neutron separation energy. As the neutron number increases, strength transfers to a low-energy excitation, which we interpret as the scissors mode built on top of excited states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Dependence of Convective Cloud Microphysical Properties on Environmental Conditions during the TRACER and ESCAPE Field Campaigns: A Synergistic Approach of Observations, Machine Learning and Parcel Models

The sensitivity of convective clouds to aerosols and their interactions with environment, combined with limited observational constraints in parameterizations, introduces significant uncertainties in atmospheric models. Here, this study investigates the dependence of convective cloud microphysical properties on environmental conditions using a synergistic approach that combines unique observations from the TRACER and ESCAPE field campaigns, machine learning techniques, and parcel model simulations with a super-droplet microphysics scheme. A random forest algorithm identifies in-situ vertical velocity (w), temperature (T), and surface fine-mode aerosol mass concentration as the three most important environmental conditions influencing cloud properties including liquid water content (LWC), number concentration for particles with D max < 50 μm (N c ,<50), 50 μm ≤ D max ≤ 3000 μm (N c,50–3000 ), and droplet effective diameter (D e ). Results show that LWC, N c,<50 , and N c,50–3000 significantly increase with w in updrafts. Across w bins, as T decreases, LWC, D e , and N c,50–3000 increase, while N c,<50 decreases, which are closely linked to the distance above cloud bases. Warmer cloud bases yield higher LWC, greater N c,50–3000 , and smaller N c,<50 , while polluted environments produce greater N c,<50 . Parcel model simulations successfully replicate these observed dependencies. The simulation results indicate that warmer cloud bases enhance condensation generating larger droplets, and differences in droplet sizes are then amplified through collision-coalescence, resulting in a greater N c,50–3000 . Polluted conditions result in a greater N c,<50 primarily due to enhanced cloud condensation nuclei activation despite increased collision-coalescence rates compared to pristine conditions. This study provides observed quantitative patterns characterizing cloud microphysical properties as a function of key environmental parameters, offering valuable constraints for improving physics parameterizations and numerical models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Influence of extreme fracture flow channels on the thermal performance of open-loop geothermal systems at commercial scale

Abstract Adequate stewardship of geothermal resources requires accurate forecasting of long-term thermal performance. In enhanced geothermal systems and other fracture-dominated reservoirs, predictive models commonly assume constant-aperture fractures, although spatial variations in aperture can greatly affect reservoir permeability, fluid flow distribution, and heat transport. Whereas previous authors have investigated the effects of theoretical random aperture distributions on thermal performance, here we further explore the influence of permeability heterogeneity considering field-constrained aperture distributions from a meso-scale field site in northern New York, USA. Using numerical models of coupled fluid flow and heat transport, we conduct thermal–hydraulic simulations for a hypothetical reservoir consisting of a relatively impervious porous matrix and a single, horizontal fracture. Our results indicate that in highly channelized fields, most well design configurations and operating conditions result in extreme rates of thermal drawdown (e.g., 50% drop in production well temperatures in under 2 years). However, some other scenarios that account for the risks of short-circuiting can potentially enhance heat extraction when mass flow rate is not excessively high, and the direction of geothermal extraction is not aligned with the most permeable features in the reservoir. Through a parametric approach, we illustrate that well separation distance and relative positioning play a major role in the long-term performance of highly channelized fields, and both can be used to help mitigate premature thermal breakthrough.

Rangel-Jurado, Nicolás↗
DOE OSTI2025

Surrogate models for linear response

Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by building excitations on top of the mean-field vacuum; however, its high computational cost limits model calibration and uncertainty quantification studies. Here, we present two complementary QRPA surrogate models and apply them to study response functions of finite nuclei. One is a reduced-order model that exploits the underlying QRPA structure, while the other utilizes the recently developed parametric matrix model algorithm to construct a map between the system’s Hamiltonian and observables. Our benchmark applications, the calculation of the electric dipole polarizability of 180 Yb and the 𝛽-decay half-life of 80 Ni, show that both emulators can achieve 0.1%–1% accuracy while offering a 6–7 orders of magnitude speedup compared to state-of-the-art QRPA solvers. These results demonstrate that the developed QRPA emulators are well positioned to enable Bayesian calibration and large-scale studies of computationally expensive physics models describing the properties of many-body systems.

Beta decay↗
DOE OSTI2023

DT-HYDRO

The software solves the time dependent, one dimensional (1D) coupled mass and momentum balance equations governing the elastic flow of water through the penstock, turbine and draft tube in a hydroelectric facility using a high order finite volume based method. The numerical method is based on the Kurganov-Tadmor central method paired with the Monotonic Upstream-centered Scheme for Conservation Laws (MUSCL). This solution method accurately resolves the fast transient behavior of the flow, including water hammer. Additionally, the software estimates the full 3D flow field within the turbine chamber in real time, a feat that is made possible by leveraging pre-computed CFD results by utilizing a reduced order modeling method based on an efficient randomized singular value decomposition (SVD) driven proper orthogonal decomposition (POD) with POD-mode weight regression. The reduced order model of the 3D flow is directly coupled to the 1D elastic flow model so the entire flow field through the penstock and turbine system is resolved quickly and with high fidelity.

Gurecky, William [Oak Ridge National Laboratory (O↗
DOE OSTI2025

Reference Shapefiles and Pre-trained Random Forest Classification Models for Detecting Aufeis on the North Slope of Alaska in Landsat Imagery

This dataset provides shapefiles and trained machine learning models used for aufeis detection at four sites on the North Slope of Alaska. It includes reference data for evaluating Landsat-based detection methods, supporting research on remote sensing approaches for identifying aufeis. The ReferenceData folder contains ArcGIS shapefiles of semi-automated land cover classifications for 217 Landsat Collection 2 images, categorizing pixels into six classes: aufeis, snow, ground, none, water, and cloud. The SiteBuffers.zip file includes 10-kilometer buffer shapefiles defining regions of interest around four aufeis fields (Canning21, FH1, Firth, and Kuparuk), used to test three detection techniques. Additionally, the TrainedRFModels folder contains six pre-trained Scikit-Learn Random Forest classifiers (100 trees, max depth = 30) designed to predict aufeis presence in Landsat Collection 2 Surface Reflectance images using Red, Blue, SWIR2, NDVI, and NDWI bands. This dataset supports the development and validation of remote sensing methods for mapping aufeis in Arctic environments.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

SCF Framework, HF Stability, and RPA Correlation for Jordan–Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies

Mapping spins to fermions via the Jordan–Wigner (JW) transformation can render mean-field (Hartree–Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is not limited by the nonlocal structure of JW strings or by site ordering because string operators can be absorbed into Thouless rotations of a Slater determinant, and the variational optimization of a unitary Lie-algebraic similarity transformation removes any ordering dependence. Leveraging these ideas, we develop a self-consistent field (SCF) scheme that expresses the mean-field energy as a functional of the single-particle density matrix, providing an alternative to gradient-based optimization of Thouless parameters. We derive the analytical orbital Hessian to diagnose HF stability and compute the ground-state correlation energy through the random-phase approximation (RPA). Benchmark results for the XXZ and J 1 –J 2 model on one- and two-dimensional lattices demonstrate that RPA significantly improves mean-field accuracy.

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

Production of neutron-rich heavy nuclei in deep-inelastic 208 Pb + 208 Pb collisions within the stochastic mean-field theory

In deep-inelastic collisions of heavy nuclei, reaction products with a wide range of mass and charge are produced. Such collisions been considered as a possible way to produce superheavy nuclei, as an alternative to fusion reactions. To provide reliable theoretical predictions, it is desired to develop microscopic approaches that correctly and accurately describe nucleon transfer processes in dissipative collisions of heavy nuclei. The purpose of the present work is (1) to investigate the mechanism of nucleon transfers in dissipative collisions of two heavy nuclei, and (2) to explore possible pathways to produce neutron-rich heavy nuclei, through detailed theoretical analyses of fluctuations and correlations in nucleon transfers in 208 Pb + 208 Pb reactions. Three-dimensional time-dependent Hartree-Fock (TDHF) calculations are performed for the collisions of 208 Pb + 208 Pb at 𝐸 c.m. = 832, 936, and 1040 MeV, using the Skyrme SLy4d energy density functional. To calculate fluctuations and correlations in nucleon transfers, we employ the stochastic mean-field (SMF) theory, and the results are compared with another theoretical framework currently available, the time-dependent random phase approximation (TDRPA). Primary and secondary production cross sections are calculated with the SMF theory combined with a statistical model, GEMINI ++ . Using information of nucleon flow across a neck of colliding nuclei in TDHF calculations, we solve quantal diffusion equations for fluctuations and correlations in nucleon transfers based on the SMF theory. From the SMF calculations, we obtain the time evolution of diffusion coefficients as well as fluctuations and correlations in nucleon transfers for a range of initial orbital angular momenta. We compare the results of the SMF calculations with those of TDRPA, showing that TDRPA tends to predict substantially larger fluctuations and correlations in strongly damped collisions of heavy nuclei, which exhibit complex initial angular momentum dependence, while the SMF results provide almost constant (stable) values. Using the obtained fluctuations and correlations, we calculate primary and secondary production cross sections for the 208 Pb + 208 Pb collisions. From the results, we find that both lighter and heavier reaction products as compared to 208 Pb are produced for a wide region in the 𝑁−𝑍 plane as primary products, thanks to the quantal diffusion mechanism in the dissipative collisions. However, we show that cross sections for production of heavy nuclei with 𝑍 ≳ 90 or 𝑁 ≳ 135 are washed out due to secondary particle evaporation and/or fission processes. On the other hand, we find that there remain sizable cross sections for production of neutron-rich nuclei along 𝑁 = 126 with 𝑍< 82, even after secondary disintegration processes. We demonstrate that the secondary production cross sections depend weakly on incident energies, but lower (higher) energy is slightly preferred for production of nuclei with smaller (larger) atomic numbers as compared to 𝑍 = 82. Here, based on the microscopic SMF calculations, it has been shown that deep-inelastic collisions of heavy nuclei, such as 208 Pb + 208 Pb examined in this study, can be a promising means to produce neutron-rich heavy nuclei along 𝑁=126. Discrepancies between the SMF and TDRPA approaches are left unsolved for future investigations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Controlled Formation of Conduction Channels in Memristive Devices Observed by X–ray Multimodal Imaging

Neuromorphic computing provides a means for achieving faster and more energy efficient computations than conventional digital computers for artificial intelligence (AI). However, its current accuracy is generally less than the dominant software-based AI. The key to improving accuracy is to reduce the intrinsic randomness of memristive devices, emulating synapses in the brain for neuromorphic computing. Here using a planar device as a model system, the controlled formation of conduction channels is achieved with high oxygen vacancy concentrations through the design of sharp protrusions in the electrode gap, as observed by X-ray multimodal imaging of both oxygen stoichiometry and crystallinity. Classical molecular dynamics simulations confirm that the controlled formation of conduction channels arises from confinement of the electric field, yielding a reproducible spatial distribution of oxygen vacancies across switching cycles. Furthermore, this work demonstrates an effective route to control the otherwise random electroforming process by electrode design, facilitating the development of more accurate memristive devices for neuromorphic computing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Selection of high-redshift Lyman-Break Galaxies from broadband and wide photometric surveys

In this paper, we investigate the possibility of selecting high-redshift Lyman-Break Galaxies (LBG) using current and future broadband wide photometric surveys, such as the Ultraviolet Near Infrared Optical Northern Survey (UNIONS) or the Vera C. Rubin Legacy Survey of Space and Time (LSST), using a Random Forest algorithm. This work is conducted in the context of future large-scale structure spectroscopic surveys like DESI-II, the next phase of the Dark Energy Spectroscopic Instrument (DESI), which will start around 2029.We use deep imaging data from the Hyper Suprime Camera (HSC) and the Canada-France-Hawaii Telescope Large Area U-band Deep Survey (CLAUDS) on the COSMOS and XMM-LSS fields. To predict the selection performance of LBGs with image quality similar to UNIONS, we degrade the u,g,r,i and z bands to UNIONS depth.The Random Forest algorithm is trained with the u,g,r,i and z bands to classify LBGs in the 2.5 < z < 3.5 range.We find that fixing a target density budget of 1,100 deg$^{-2}$, the Random Forest approach gives a density of z > 2 targets of 873 deg$^{-2}$, and a density of 493 deg$^{-2}$ of confirmed LBGs after spectroscopic confirmation with DESI. This UNIONS-like selection was tested in a dedicated spectroscopic observation campaign of 1,000 targets with DESI on the COSMOS field, providing a safe spectroscopic sample with a mean redshift of 3. This sample is used to derive forecasts for DESI-II, assuming a sky coverage of 5,000 deg$^{2}$. We predict uncertainties on Alcock-Paczynski parameters α$_{⊥}$ and α$_{∥}$ to be 0.7% and 1% for 2.6 < z < 3.2, resulting in a potential 2% measurement of the dark energy fraction at high redshift. Additionally, we estimate the uncertainty in local non-Gaussianity and predict σ$_{fNL}$ ≈ 7, which would be comparable to the current best precision achieved by Planck. The latter forecast suggests that achieving the precision required to place stringent constraints on inflationary models (σ$_{fNL}$ ≈ 1) using spectroscopic galaxy surveys necessitates the development of a next-generation (Stage V) spectroscopic survey.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Multiscale Concurrent Atomistic-Continuum (CAC) modeling of multicomponent alloys

We report strengthening in complex multicomponent systems such as solid solution alloys is controlled primarily by the dynamic interactions between dislocation lines and heterogeneously distributed solute species. Modeling of extended defect length scales in such multicomponent systems becomes prohibitively expensive, motivating the development of reduced order approaches. This work explores the application of the Concurrent Atomistic-Continuum (CAC) method to model dislocation mobility in random alloys at extended length scales. By employing recently developed average-atom interatomic potentials, the average “bulk” material response in coarse-grained regions interacts with true random solute species in the atomistic-scale domain. We demonstrate that spurious stresses in domain resolution transition regions are eliminated entirely due to the CAC formulation. Simultaneously, the key details of local stress fluctuation due to randomness in the dislocation core region are captured, and fluctuating stress smoothly decays to the long-range dislocation stress field response. Dislocation mobility calculations, for line lengths over 400 nm, are computed as a function of alloy composition in the model FeNiCr system and compared to full molecular dynamics (MD). The results capture the composition-dependent trends, while reducing degrees of freedom by nearly 40%. This approach can be readily extended to any system described by an EAM potential and facilitates the study of large-scale defect dynamics in complex solute environments to support computational alloy design.

36 MATERIALS SCIENCE↗