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NASA NTRS1988

The topology of large-scale structure. II - Nonlinear evolution of Gaussian models

The evolution of non-Gaussian behavior in the large-scale universe from Gaussian initial conditions is studied. Topology measures developed in previous papers are applied to the smoothed initial, final, and biased matter distributions of cold dark matter, white noise, and massive neutrino simulations. When the smoothing length is approximately twice the mass correlation length or larger, the evolved models look like the initial conditions, suggesting that random phase hypotheses in cosmology can be tested with adequate data sets. When a smaller smoothing length is used, nonlinear effects are recovered, so nonlinear effects on topology can be detected in redshift surveys after smoothing at the mean intergalaxy separation. Hot dark matter models develop manifestly non-Gaussian behavior attributable to phase correlations, with a topology reminiscent of bubble or sheet distributions. Cold dark matter models remain Gaussian, and biasing does not disguise this.

Melott, Adrian L.↗

DOE OSTI2021

Exploring the origins of the indentation size effect at submicron scales

Significance Downscaling material structure into ever-decreasing levels for modern technological advancements demands small-scale mechanical characterizations of materials, such as nanoindentation. Thus, a comprehensive understanding of indentation size effect (ISE) has a far-reaching impact, but such understanding remains incomplete at the submicron scale despite a decades-long quest since the 1980s. Here, we explored the origins of this effect experimentally by linking dislocation behavior evolution with nanoindentation mechanical data at various depths. Importantly, the dislocation behavior is found to be strongly depth dependent and gives rise to subgrain formation progressively. Aided by subgrain boundaries, the ISE mechanism transitions from dislocation source starvation to dislocation interaction as indentation depth increases. The critical mechanism transition elucidates the distinctive ISE behavior at the submicron scale.

36 MATERIALS SCIENCE↗

DOE OSTI2025

The role of specimen size and grain boundary characteristics in the yield strength of tungsten in microtensile tests

To effectively use the measured properties from small-scale tensile tests for bulk material performance predictions, it is essential to understand the threshold of specimen size-effect strengthening and the interaction between dislocations and microstructures within miniaturized specimens. This study uses pure tungsten to investigate the size effect in terms of specimen size, grain size, and grain boundary characteristics relative to the yield strength of tungsten at room temperature. We evaluate the transition from miniaturized specimen properties to bulk properties and the deformation behavior through small-scale tensile tests of three specimen sizes (large: 80 × 100 × 233 µm³; medium: 7 × 7 × 18 µm³; and small: 2 × 2 × 5 µm³). The testing results reveal that the small and medium specimens exhibit high yield strength with ductile behavior, while the large specimens exhibit brittle failure, consistent with the room temperature strength of tungsten, indicating bulk behavior. We further explore the specimen size-effect sensitivity to yield stress and the scaling relationship between yield strength and the number of grains involved in the deformation. A power-law relationship with the exponent value of approximately -0.5 was found in the yield strength–grain number scaling, implying the Hall-Petch like behavior. A minimum of 7–17 effective grain boundaries across the tensile gauge dimension is required to accurately measure bulk properties.

36 - MATERIALS SCIENCE↗

DOE OSTI2020

Nucleation of Dislocations in 3.9 nm Nanocrystals at High Pressure

As circuitry approaches single nanometer length scales, it has become important to predict the stability of single nanometer-sized metals. The behavior of metals at larger scales can be predicted based on the behavior of dislocations, but it is unclear if dislocations can form and be sustained at single nanometer dimensions. Here, we report the formation of dislocations within individual 3.9 nm Au nanocrystals under nonhydrostatic pressure in a diamond anvil cell. We used a combination of x-ray diffraction, optical absorbance spectroscopy, and molecular dynamics simulation to characterize the defects that are formed, which were found to be surface-nucleated partial dislocations. These results indicate that dislocations are still active at single nanometer length scales and can lead to permanent plasticity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Comparative study with two reduced test facilities for air-cooled RCCS scaling law

Korea Atomic Energy Research Institute (KAERI) and Argonne National Laboratory (ANL) conducted steady-state tests at constant heat flux conditions to investigate the scale effect on heat removal behavior of the air-cooled Reactor Cavity Cooling System (RCCS). Two differently scaled-down test facilities were used in this study, KAERI’s ¼ scale with 4.0-m cavity height, and ANL’s ½ scale with 6.8-m cavity height. Two scaling laws were proposed to simulate the radiation across the cavity and the buoyancy-driven duct flow in the riser, respectively. The test matrix for KAERI and ANL test facilities focused on the scaling effect of the heated riser length with constant heat flux at the PMR200 RCCS design. The test results showed that mixed convection in the riser duct is an important factor for accurately extrapolating the thermo-fluid behavior in the prototype from the test results in the scale-down facilities. The system analysis code, GAMMA+, with improved heat transfer models predicted fairly well the air-cooled RCCS test data from two facilities. GAMMA+ analysis results showed that the predicted radiation fractions on the heated plate in the scale-down test conditions were larger than those on the reactor vessel in the prototype. The scaling law for air-cooled RCCS was improved by considering the mixed convection in the riser duct and the same radiation fraction on the heated plate. The mixed convection effect was calculated by the height ratio. The same radiation fraction provided a conservative extrapolation from the scale-down test results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Implementation and experimental validation of nonlocal damage in a large-strain elasto-viscoplastic FFT-based framework for predicting ductile fracture in 3D polycrystalline materials

Ductile materials, such as metal alloys, can undergo substantial deformation before failure. Additionally, these materials are usually of polycrystalline composition and exhibit strongly anisotropic behavior at small length scales. Previously developed fast Fourier transform (FFT)-based models can model ductile fracture of isotropic materials or the elastic–plastic behavior of anisotropic polycrystalline materials; however, there remains a need to couple both capabilities. This work extends a large-strain FFT-based crystal plasticity model to simulate ductile fracture of polycrystalline materials. In this work, a triaxiality-based continuum damage mechanics (CDM) formulation is incorporated into a large-strain elasto-viscoplastic FFT (LS-EVPFFT) framework. The CDM formulation is augmented with an integral-based nonlocal regularization approach that correctly handles gas-phase material necessary to model unconstrained surfaces. To validate the damage-enabled LS-EVPFFT framework, mesoscale copper tensile coupons were machined using microwire electrical discharge machining and experimentally characterized using electron backscatter diffraction. In-situ optical digital image correlation was performed during uniaxial testing to provide a side-by-side comparison of the experimental and computational strain fields and stress–strain responses. The damage-enabled LS-EVPFFT framework can simulate the complete macroscopic stress–strain response of ductile polycrystals to failure. The model reproduces necking behavior that qualitatively agrees with experimental observations. By leveraging the relatively low computational cost of the damage-enabled LS-EVPFFT framework, the framework presented here allows the ductile fracture response of 3D polycrystalline materials to be tractably predicted.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Molecular Dynamics of High Pressure Tin Phases I: Strength and deformation evaluations of empirical potentials [Slides]

Multi-phase problems have so many more unknowns, we’d like to have a tool to constrain some open questions related to microstructure and twin & dislocation behavior. We want an atomistic scale perspective on aspects of strength. Some multi-scale questions accessible to atomistic study: What lattice-specific behavior influences dislocation production/mobility and/or twinning? Do the phase transformations wipe-out, modify or preserve grain size and orientation? Does plastic strain reset at phase transition? If so under what conditions? Tin is the material chosen for the effort because it is non-hazardous and has multiple accessible solid phases at relatively low pressures.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Multiscale modeling-enabled design of multifunctional composites

This study aims to create a comprehensive model that considers multiple scales and physics for predicting the electromechanical behavior of fiber-reinforced composites enhanced with barium titanate (BaTiO3). In our earlier work, we have demonstrated that depositing BaTiO3 microparticles of 200-nm-diameter, on fiber surfaces during fiber-reinforced composite fabrication enhances mechanical strength, passive self-sensing, and energy harvesting properties. The key is to carefully control the microparticle concentration to prevent agglomeration. Since the particles are micron-sized, understanding how agglomeration affects the composites' electromechanical properties is crucial for guiding such multifunctional materials’ design. This study introduces a micromechanics-based approach to explore the impact of microparticle dispersion on the bulk composites' electromechanical properties. Insights gained from this investigation are applied in experiments, enabling accurate predictions of mechanical and self-sensing responses in BaTiO3-enhanced fiber-reinforced composites. Micro-level findings from this computational approach can be integrated into larger continuum models to comprehensively capture the electromechanical behavior of the composite structures at bulk scale. The proposed model is validated by comparing predictions with experimental results, accounting for the nonlinear mechanical and electromechanical behaviors of constituent materials. Consequently, this computational model serves as a digital platform for efficiently designing multifunctional composites.

Gupta, Sumit↗

DOE OSTI2025

SYCL for Performance Portability: Application Experience with Coupled Cluster Formalism in Quantum Chemistry on Exascale Systems

The exascale computing has brought unprecedented heterogeneity in node architectures, with systems such as Frontier and Aurora featuring diverse GPU accelerators, network connectivity among others. Ensuring performance portability across these platforms is a key challenge. To address this, we employ the SYCL programming model to develop portable, high-performance quantum chemistry workloads. As a representative application, we focus on the non-iterative Triples component of the coupled-cluster CCSD(T) method, a key driver in quantum chemistry. In this work, we report on our experience deploying SYCL-based implementations using both DPC++ and AdaptiveCPP across two flagship exascale platforms: OLCF Frontier with AMD MI250X GPUs and ALCF Aurora with Intel GPUs. Our results demonstrate that SYCL enables efficient, single-source implementations that scale to thousands of nodes, delivering performance on par with vendor-optimized HIP solutions. We highlight key insights into runtime behavior, kernel portability, and scaling characteristics, showing that SYCL offers a viable path for performance-portable computing.

Bagusetty, Abhishek [Argonne National Laboratory (↗

DOE OSTI2024

Atomistic Modeling of Irradiation-Induced Defects and Clusters in Additively-Manufactured Austenitic Stainless Steel

Understanding the progression of irradiation-induced defects in real materials and alloys requires insight into the interaction between point defects, defect clusters, and the existing microstructure. This is particularly true when it comes to additively manufactured (AM) materials with complicated microstructures and residual stresses. In this work, we employ molecular dynamics (MD) to simulate the creation of point defects via primary radiation damage modeling and point defect interactions with extended defects such as voids and dislocations using simplified but representative alloy compositions. We analyze the effect of alloying elements on the formation energies of the defect clusters and measure interactions such as sink strengths and binding energies. This study provides insight into the unique behaviors of irradiation damage in AM materials and information necessary to bridge the gap in length and time scales to connect the atomistic behavior of defects to longer length scale simulations such as cluster dynamics.

36 MATERIALS SCIENCE↗

NASA NTRS1991

Annular Seals of High Energy Centrifugal Pumps: Presentation of Full Scale Measurement

Prediction of rotordynamic behavior for high energy concentration centrifugal pumps is a challenging task which still imposes considerable difficulties. While the mechanical modeling of the rotor is solved most satisfactorily by finite element techniques, accurate boundary conditions for arbitrary operating conditions are known for journal bearings only. Little information is available on the reactive forces of annular seals, such as neck ring and interstage seals and balance pistons, and on the impeller interaction forces. The present focus is to establish reliable boundary conditions at annular seals. For this purpose, a full scale test machine was set up and smooth and serrated seal configurations measured. Dimensionless coefficients are presented and compared with a state of the art theory.

Florjancic, S.↗

NASA NTRS1984

Large Scale Rossby Waves During FGGE

The purpose was to explore the behavior and significance of global-scale rotational normal modes (free Rossby waves) in the atmosphere. Although these modes received a great deal of attention n the past, the lack of accurate global data severely hampered efforts at estimating the amplitudes and time dependence of these waves in the real atmosphere. With the First GARP Global Experiment, the availability of accurate data that is truly global in coverage presents an important opportunity for a better understanding of the role of Rossby waves in the atmosphere. In the results presented, emphasis is placed on the temporal evolution of the amplitude and phase of the Rossby waves, rather than on characteristics of the time spectra of these waves. The first steps of the analysis consisted of projecting the 500 mb height and wind data onto Hough functions for each synoptic time. The seasonal cycle and time mean were removed separately for each season, and all remaining eastward propagating components removed on a seasonal basis; all remaining westward propagating components were retained.

Lindzen, R. S.↗

NASA NTRS1993

Probability density distribution of velocity differences at high Reynolds numbers

Recent understanding of fine-scale turbulence structure in high Reynolds number flows is mostly based on Kolmogorov's original and revised models. The main finding of these models is that intrinsic characteristics of fine-scale fluctuations are universal ones at high Reynolds numbers, i.e., the functional behavior of any small-scale parameter is the same in all flows if the Reynolds number is high enough. The only large-scale quantity that directly affects small-scale fluctuations is the energy flux through a cascade. In dynamical equilibrium between large- and small-scale motions, this flux is equal to the mean rate of energy dissipation epsilon. The pdd of velocity difference is a very important characteristic for both the basic understanding of fully developed turbulence and engineering problems. Hence, it is important to test the findings: (1) the functional behavior of the tails of the probability density distribution (pdd) represented by P(delta(u)) is proportional to exp(-b(r) absolute value of delta(u)/sigma(sub delta(u))) and (2) the logarithmic decrement b(r) scales as b(r) is proportional to r(sup 0.15) when separation r lies in the inertial subrange in high Reynolds number laboratory shear flows.

Praskovsky, Alexander A.↗

DOE OSTI2022

Pseudonymization at Scale: OLCF’s Summit Usage Data Case Study

The analysis of vast amounts of data and the processing of complex computational jobs have traditionally relied upon high performance computing (HPC) systems, which offer reliable and efficient management of large-scale computational and data resources. Understanding these analyses’ needs is paramount for designing solutions that can lead to better science, and similarly, understanding the characteristics of the user behavior on those systems is important for improving user experiences on HPC systems. A common approach to gathering data about user behavior is to extract workload characteristics from system log data available only to system administrators. Recently at Oak Ridge Leadership Computing Facility (OLCF), however, we unveiled user behavior about the Summit supercomputer by collecting data from a user’s point of view with ordinary Unix commands.In this paper, we discuss the process, challenges, and lessons learned while preparing this dataset for publication and submission to an open data challenge. The original dataset contains personal identifiable information (PII) about the users of OLCF which needed be masked prior to publication, and we determined that anonymization, which scrubs PII completely, destroyed too much of the structure of the data to be interesting for the data challenge. We instead chose to pseudonymize the dataset, which reduced the linkability of the dataset to the users’ identities. Pseudonymization is significantly more computationally expensive than anonymization, and the size of our dataset, which is approximately 175 million lines of raw text, necessitated the development of a parallelized workflow that could be reused on different HPC machines. We demonstrate the scaling behavior of the workflow on two leadership class HPC systems at OLCF, and we show that we were able to bring the overall makespan time from an impractical 20+ hours on a single node down to around 2 hours. As a result of this work, we release the entire pseudonymized dataset and make the workflows and source code publicly available.

Maheshwari, Ketan↗

DOE OSTI2025

Coupled Thermo-Hydrological-Mechanical-Chemical Behavior of Anisotropic Granite for Geologic Disposal of High-Level Radioactive Waste: A Core-Scale Laboratory Investigation

The coupled thermo-hydrological-mechanical-chemical (THMC) behavior of rock within an Excavation Damaged Zone (EDZ) is critical for the safety and long-term performance of a geological repository for high-level radioactive wastes. While many laboratory experiments have been conducted to investigate EDZ rocks, the flow and deformation characteristics resulting from anisotropic rock textures and microcrack distribution under triaxial loading and elevated temperatures remain poorly understood. Particularly, cracks at various scales serve as fast paths for fluid flow and solute transport and present as focal points of mechanical weakness, which complicate the coupled THMC processes in anisotropic EDZ rocks and challenge modeling predictions. Here, in this study, a series of core-scale experiments was conducted on three granite samples under repository-relevant conditions. These rock samples were obtained from the Grimsel Underground Research Laboratory (URL), featured by anisotropic minerals (represented by bedding layers) and microcrack distributions and coarse cm-scale grain sizes. During the experiments, samples were subjected to an elevated temperature at 90 °C and different triaxial loading conditions either by radial (normal to bedding layers) or axial (parallel to bedding layers) compaction. Water was injected into the samples, and the rock permeability evolutions and effluent water chemistry were monitored closely. For intact samples, thermal expansion of minerals at 90 °C resulted in a large, 75% irreversible permeability reduction and rock strengthening under radial compaction, while thermal impact was limited to a 15% permeability reduction under axial compaction. In contrast, for a sample containing open cracks, the growth of fractures during the experiment resulted in an abrupt permeability increase and fast failure at 90 °C. The effluent water chemistry indicates much more considerable mineral dissolution from large shear sliding than that in rocks dominated by mechanical compaction. These results helped better understand the coupled THMC processes in anisotropic rocks containing cracks, evaluate the behaviors of EDZ rocks, and predict the long-term evolution of EDZ for the performance of the repositories.

Coupled THMC processes↗

DOE OSTI2024

Alloying effects on deformation induced microstructure evolution in copper

In this work, we investigated the effects of alloying elements on plastic deformation and microstructure evolution in polycrystalline copper (Cu) and Cu alloyed with 1 wt. % lead (Cu-1 %Pb). These materials were selected due to the size mismatch between Cu and Pb, with the latter forming precipitates at grain boundaries. Multi-modal characterization techniques, including neutron diffraction, electron backscatter diffraction (EBSD), and transmission electron microscopy (TEM), along with finite element simulations were employed to study the deformation behavior across multiple length scales. While both Cu and Cu-1%Pb exhibited similar macroscale response and final deformation textures, both dislocation line profile analysis and TEM revealed increased dislocation density in deformed Cu-1%Pb specimens. The presence of lead precipitates also significantly affected local plastic deformation during compression, with their influence diminishing with increasing strain. These results demonstrate the complex relationships between alloying elements, plastic deformation, microstructural evolution, and material behavior under load. The insights gained from this multi-scale and multi-technique approach contribute to the fundamental understanding of microstructural evolution in immiscible alloys and are valuable for tailoring the properties of structural materials for specific engineering applications.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Revised monthly energy generation estimates for 1,500 hydroelectric power plants in the United States

Abstract The U.S. Energy Information Administration (EIA) conducts a regular survey (form EIA-923) to collect annual and monthly net generation for more than ten thousand U.S. power plants. Approximately 90% of the ~1,500 hydroelectric plants included in this data release are surveyed at annual resolution only and thus lack actual observations of monthly generation. For each of these plants, EIA imputes monthly generation values using the combined monthly generating pattern of other hydropower plants within the corresponding census division. The imputation method neglects local hydrology and reservoir operations, rendering the monthly data unsuitable for various research applications. Here we present an alternative approach to disaggregate each unobserved plant’s reported annual generation using proxies of monthly generation—namely historical monthly reservoir releases and average river discharge rates recorded downstream of each dam. Evaluation of the new dataset demonstrates substantial and robust improvement over the current imputation method, particularly if reservoir release data are available. The new dataset—named RectifHyd—provides an alternative to EIA-923 for U.S. scale, plant-level, monthly hydropower net generation (2001–2020). RectifHyd may be used to support power system studies or analyze within-year hydropower generation behavior at various spatial scales.

13 HYDRO ENERGY↗

NASA NTRS1993

Quantification of uncertainties in composites

An integrated methodology is developed for computationally simulating the probabilistic composite material properties at all composite scales. The simulation requires minimum input consisting of the description of uncertainties at the lowest scale (fiber and matrix constituents) of the composite and in the fabrication process variables. The methodology allows the determination of the sensitivity of the composite material behavior to all the relevant primitive variables. This information is crucial for reducing the undesirable scatter in composite behavior at its macro scale by reducing the uncertainties in the most influential primitive variables at the micro scale. The methodology is computationally efficient. The computational time required by the methodology described herein is an order of magnitude less than that for Monte Carlo Simulation. The methodology has been implemented into the computer code PICAN (Probabilistic Integrated Composite ANalyzer). The accuracy and efficiency of the methodology/code are demonstrated by simulating the uncertainties in the heat-transfer, thermal, and mechanical properties of a typical laminate and comparing the results with the Monte Carlo simulation method and experimental data. The important observation is that the computational simulation for probabilistic composite mechanics has sufficient flexibility to capture the observed scatter in composite properties.

Liaw, D. G.↗