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NASA NTRS1990

Repeated buckling of composite shear panels

Failures in service of aerospace structures and research at the Technion Aircraft Structures Laboratory have revealed that repeatedly buckled stiffened shear panels might be susceptible to premature fatigue failures. Extensive experimental and analytical studies have been performed at Technion on repeated buckling, far in excess of initial buckling, for both metal and composite shear panels with focus on the influence of the surrounding structure. The core of the experimental investigation consisted of repeated buckling and postbuckling tests on Wagner beams in a three-point loading system under realistic test conditions. The effects of varying sizes of stiffeners, of the magnitude of initial buckling loads, of the panel aspect ratio and of the cyclic shearing force, V sub cyc, were studied. The cyclic to critical shear buckling ratios, (V sub cyc/V sub cr) were on the high side, as needed for efficient panel design, yet all within possible flight envelopes. The experiments were supplemented by analytical and numerical analyses. For the metal shear panels the test and numerical results were synthesized into prediction formulas, which relate the life of the metal shear panels to two cyclic load parameters. The composite shear panels studied were hybrid beams with graphite/epoxy webs bonded to aluminum alloy frames. The test results demonstrated that composite panels were less fatigue sensitive than comparable metal ones, and that repeated buckling, even when causing extensive damage, did not reduce the residual strength by more than 20 percent. All the composite panels sustained the specified fatigue life of 250,000 cycles. The effect of local unstiffened holes on the durability of repeatedly buckled shear panels was studied for one series of the metal panels. Tests on 2024 T3 aluminum panels with relatively small unstiffened holes in the center of the panels demonstrated premature fatigue failure, compared to panels without holes. Preliminary tests on two graphite epoxy shear panels with small holes in the center showed no similar fatigue life degradation and no shift in failure mode. Further tests on the effect of holes are in progress.

Singer, Josef↗

NASA NTRS1987

Analysis and test of superplastically formed titanium hat-stiffened panels under compression

Four hat-stiffened titanium panels with two different stiffener configurations were fabricated by superplastic forming/weld brazing and tested under a moderately heavy compressive load. The panels had the same overall dimensions but differed in the shape of the hat-stiffener webs; three panels had stiffeners with flat webs and the other panel had stiffeners with beaded webs. Analysis indicated that the local buckling strain of the flat stiffener web was considerably lower than the general panel buckling strain or cap buckling strain. The analysis also showed that beading the webs of the hat stiffeners removed them as the critical element for local buckling and improved the buckling strain of the panels. The analytical extensional stiffness and failure loads compared very well with experimental results.

Davis, Randall C.↗

DOE OSTI2021

Systematic Evaluation of Carbon Hosts for High-Energy Rechargeable Lithium-Metal Batteries

Rechargeable lithium batteries (RLBs) have attracted wide attention for achieving high energy and low cost, but the poor stability of the Li anode has remained as a large challenge. In the last several years, great efforts have been made to develop carbon anode structures for RLB applications. A wide range of carbon structures as well as many chemical modification strategies have been investigated to improve the Coulombic efficiency and extend the cycle life of the anodes or the cells. However, currently there is no clear conclusion on key factors that determine the performance of such the types of carbon structures due to the wide range of experimental conditions used in such studies. In this study, we systematically evaluated and compared the electrochemical properties of representative carbon anode materials as well as chemically functionalized carbon materials in different electrolytes. We have found that chemical functionalization, metallic loading, and the types of micro or nano-structures all have an effect on Li deposition/stripping process, but by far the most critical factor is the nature of the electrolytes. All carbon materials produced poor Coulombic efficiency and cycle life in conventional carbonate or ether-based electrolytes. However, when a Li metal compatible is used, the average Coulombic efficiency of Li metal deposition on all carbon structures is increased to 99% or higher. This study provides critical lessons on the directions for carbon anodes for RLBs. Based on these findings, we constructed Li metal coin cells using prelithiated hard carbon, LiNi0.6Mn0.2Co0.2O2 (NMC622) cathode, and compatible electrolyte and tested the cells under conditions of lean electrolyte, lean Li metal and high cathode loading required for more than 300 Wh kg-1 specific energy. More than 200 stable cycles were demonstrated with over 80% capacity retention. Furthermore, the existing challenges and potential approaches have been discussed to further extend the cyclability of lithium-metal batteries under practical conditions.

Liu, Yao↗

DOE OSTI2024

Understanding Line Losses and Transformer Losses in Rural Isolated Distribution Systems

Rural, isolated power systems in the mainland U.S. and in states like Alaska and Hawaii are powered by assets like diesel generators. These rural, isolated power systems also cannot operate at the higher band of medium voltage (like 69kV). They are primarily in the 12 to 14 kV range to keep the cost of the distribution investments lower. Because of this mid-band medium voltage range, the line losses and distribution transformers losses consume significant diesel consumption (almost 10 percent of the peak load). This work considers one such power system powering an isolated system and presents key findings online losses, and transformer losses. Understanding and documenting the impacts is critical for these communities operating their power systems and take actions to reduce expensive diesel consumption. In this paper, we will present one such typical grid and model it in electromagnetic transients (EMT) domain. We used the tower structure, under ground cabling installation to develop high fidelity models of lines. We also used high fidelity models of distribution transformers to present the no-load losses and full load loses. We will also present technical solutions available commercially off-the-shelf to reduce these losses and reduce diesel consumption. This work will be a primer for communities to understand the technical challenges and to understand the possible solution available to solve such challenges for rural, isolated power system operators.

blackstart↗

DOE OSTI2025

Early Research in Load-Following Management for HPC-Nuclear Integration

With the rising demand for high performance computing (HPC) and artificial intelligence (AI) systems, maintaining a stable and efficient power supply is increasingly critical. The HPC team at Idaho National Laboratory is spearheading efforts to seamlessly integrate HPC systems with nuclear reactors. This lightning talk explores one early strategy for managing power fluctuations using software-defined controls. To effectively harness nuclear reactors for power generation, control mechanisms are essential to address the slow load-following capabilities of reactors, which are typically around 5% per minute. While this rate is sufficient for many uses, large HPC systems can experience rapid power consumption changes by tens of megawatts when jobs start or stop running. A reactor could overproduce power and match the peak power rating for the HPC system, however when the system is not running a job or a job unexpectedly stops, the load-following of the system would be affected leading to power being wasted and the likelihood of power transient occurrences increases. Controlling the increase or decrease of power consumption on these systems at the same rate as the load-following of reactors is one piece of the puzzle to properly utilizing nuclear reactors as a power source for HPC systems.

97 - MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Constraining Physical Understanding of Aerosol Loading, Biogeochemistry, and Snowmelt Hydrology from Hillslope to Watershed Scale in the East River Scientific Focus Area

The mountain snowpack is a critical component of regional hydrology, ecology, biogeochemistry, and climate in the Western US. This project leveraged the East River Scientific Focus Area (SFA), as an outdoor laboratory to address a significant gap in our understanding of the mountain snowpack; namely, how atmospheric constituent deposition on snowpack influences snow energy balance and nutrient/chemical cycling, and how snowmelt timing and intensity exerts controls on emergent biogeochemical and ecohydrologic behavior. This aligned with East River SFA goals to integrate landscape scale measurements and physical based modeling tools to improve understanding of controls on runoff production, ecohydrology, biogeochemical cycling, and land surface energy partitioning in high mountain watersheds. The project included observations of snowpack at multiple scales, measurements of snow and deposited aerosols properties, in situ time series of surface energy balance, and spatially distributed, process-based snowmelt modeling.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

STOCHASTIC OPTIMAL POWER FLOW FOR REAL-TIME MANAGEMENT OF DISTRIBUTED RENEWABLE GENERATION AND DEMAND RESPONSE (Final Report)

To meet the grand challenge of a sustainable energy future, there has been a surge of interest in renewable energy. Today, the uncertainty associated with renewable resources is handled by using operating reserves. The high penetration of renewable resources, however, introduces difficult-to-control dynamics and challenges for power system operation. Decision support tools are necessary at the bulk system operational level to recognize and efficiently utilize renewable resources and distributed demand response products in concert with traditional grid resources. It is envisaged that responsive load can potentially have very significant cost advantages over either spinning or non-spinning ramping reserve. Critical decisions are made during hour(s)-ahead and real-time power system operation regarding the commitment and dispatch of generators to ensure power delivery is both reliable and economic. These decisions are typically made by a security constrained optimal flow, which determines future generator commitments, dispatches, and ensures adequate reserves are available in the event of a contingency (unexpected outage) or if future system conditions deviate from forecasts. However, security has been always based on a pre-specified subset of contingency constraints whose enforcement does not guarantee security under all possible future possibilities while also giving little or no weight to the likelihood of each contingent event or the severity of its consequences. Existing tools, which are based exclusively on deterministic optimization models, do not yield optimal operational decisions to address these new challenges, in terms of both reliability and cost-effectiveness. This project has focused on developing a stochastic optimal power flow (SOPF) framework, which integrates renewable resource uncertainty, load uncertainty, distributed storage (DS), demand response (DR) products, in a holistic manner to address the uncertainty associated with ever-increasing renewable resources, along with the inclusion of distributed demand response products in future power systems. A proof-of-concept problem was created using the Pennsylvania-Jersey-Maryland (PJM) power system network. Synthetic wind generation was added to the system to simulate 50% wind penetration. A 1-hour test of SOPF operation indicated more than 6% operational cost savings. The project continued by adding the Midwestern Independent System Operator (MISO) as a partner, with focus shifting from SOPF to Stochastic Look-Ahead Unit Commitment (SLAC). Unlike PJM, MISO is faced with significant renewable energy resources within its footprint and is challenged with substantial uncertainty in its operations. The SLAC distinguishes itself from existing tools that operators use. At best, today’s tools solve two to three cases independently, where one or two system parameters, such as forecasted load level (e.g., a low, base, and high forecast), are varied and the resulting scenarios are analyzed independently. The stochastic-based optimization of SLAC leverages statistical information from an ensemble of potential operational scenarios and their respective likelihood. The SLAC output can be translated into valuable information to the operator such as suggested commitments, optimal scheduling and dispatch of resources, reserve requirements at both locational and zonal resolutions, ramping availability and requirements, availability of demand response including operational guidance concerning the near-term and real-time coordination between distributed energy resources, and utilization of distributed storage resources. The developed SOPF/SLAC tool, a stand-alone tool compatible with existing EMSs, will provide system operators with unprecedented visibility, flexibility and predictability to these resources and operational guidance concerning the real-time coordination between DERs and DR/DS products. The game changing and practical impact of this disruptive technology will be dramatic and will usher in a new era in the electric power industry, wherein green energy concepts are fully embraced, and electric power costs are lowered throughout the nation.

42 ENGINEERING↗

DOE OSTI2025

Reference Fuel Development for Non-Aluminum Spent Nuclear Fuel Management

The Savannah River Site (SRS) L Area Facility provides for the safe receipt, storage, handling, and shipping of spent nuclear fuel (SNF) and has received more than 47,000 SNF assemblies since 1964. In order to consolidate receipt and storage analysis, L Area criticality safety has historically used several aluminum-clad “reference fuels” to establish bounding storage, handling, and cask loading limits and then applied a reactivity comparison approach to demonstrate that candidate fuels may be processed under the reference fuel limits. Currently, only aluminum-clad SNF from off-site research reactors are transferred on-site. The Accelerated Basin De-Inventory (ABD) program will begin the removal of bundled Non-Aluminum Spent Nuclear Fuel (NASNF) from the L Area disassembly basin for dissolution and disposition, which has driven the need for a non-aluminum reference fuel. This paper discusses the process and results of creating a new fictional homogenous NASNF highly enriched uranium reference fuel, “MITZ,” to be used in nuclear criticality safety evaluations for upcoming SNF disposition operations. Data demonstrating the relationship between neutron multiplication behavior and fuel spacing is generated for the new reference fuel MITZ as well as existing reference fuels representing several types of SNF assemblies.

Reference Fuel↗

DOE OSTI2025

Reference Fuel Development for Non-Aluminum Spent Nuclear Fuel Management

Reference Fuel↗

DOE OSTI2024

Commercialization of Distribution System Load Modeling Tool for Improved DER Interconnection Studies

Residential and commercial buildings have huge potential to contribute value to improve grid resilience by participating grid services. To reveal the significant value, it is critical to estimate the grid service capability from these buildings. Unlike the large-scale distributed energy resources such as wind and solar farms, those buildings need to participate grid services in aggregation, not by individual. Therefore, it is important to appropriately group buildings for aggregation. The load profiles in the same group will have similar characteristics at the same time step, so grid operators can send the grid service signal to the customer group with a higher chance to respond at that time step. In this paper, we develop a load profile clustering method to classify the building-level load profiles for grid service capability estimation. In our two-step clustering approach, we first calculate the total load consumption for each building, clustering the load profiles based on energy consumption level. Then, we further cluster the load profiles in each energy cluster based on the load shape. The parameter selection for each clustering step is discussed. The proposed method is applied on actual building-level load profiles, and the results have proved the effectiveness of this method.

14 SOLAR ENERGY↗

NASA NTRS1983

Mixed-mode strain-energy-release rate effects on edge delamination of composites

Unnotched graphite/epoxy laminates, designed to delaminate at the edges under static and cyclic tensile loads, were tested and analyzed. The specimen stacking sequences were chosen so that the total strain-energy-release rate, G, for edge delamination was identical for all three layups. However, each layup had different percentages of crack-opening and shear-mode strain-energy-release rates, G sub 1 and G sub 2, respectively. Results with composites made from T300 graphite fibers and 5208 epoxy, a brittle resin, indicated that only G sub 1 contributed to delamination onset under static loading. However, results with composites made from C6000 fibers and H205 epoxy, a tougher resin, indicated that the total F governed the onset of edge delaminations under cyclic loads. In addition, for both materials, the threshold level of G for delamination onset in fatigue was significantly less than the critical G sub c measured in static tests. Futhermore, although the C6000/H205 material had a much higher static G sub c than T300/5208, its fatigue resistance was only slightly better. A series of mixed-mode tests, like the ones in this study, may be needed to evaluate toughened-resin composites developed for highly strained composite structures subjected to cyclic loads.

Obrien, T. K.↗

DOE OSTI2026

A User-Friendly GUI Tool for Automated Microstructural Analysis of Fiber-Reinforced Composites and Porous Structures

Understanding and quantifying microstructural features such as fiber orientation and porosity is critical for predicting the mechanical behavior and performance of fiber-reinforced polymer composites. Traditional manual analysis is time-consuming, subjective, and unsuitable for high-throughput datasets. We present a graphical user interface (GUI) application that automates the analysis of microscopy images to extract key microstructural metrics, including fiber orientation tensors, fiber orientation distribution, porosity and pore size distribution. The app integrates multiple image segmentation techniques including global and local thresholding, clustering, and region-based approaches, offering flexibility for different types of image qualities and features. Users can load microstructural images, select regions of interest and segmentation techniques tailored to their image dataset. It also addresses a critical challenge in fiber orientation analysis: the ambiguities caused by touching, overlapping, or partially cut fibers. It supports autorun examples for standardized workflows, enabling reproducible analysis and facilitating training and benchmarking. This tool significantly reduces manual intervention, enhances consistency, and accelerates data generation for structure–property modeling, process optimization, and digital materials research. The tool is intended for use by materials scientists, engineers, and researchers engaged in composite characterization, quality control, and machine learning-based microstructural studies.

Chawla, Komal [ORNL] (ORCID:0000000190327565)↗

NASA NTRS1995

Parametric studies of stitching effectiveness for preventing substructure disbond

A methodology is desired that will allow a designer to select appropriate amounts of through-thickness reinforcement needed to meet design requirements. The goal is to use a relatively simple analysis to minimize the amount of testing that needs to be performed, and to make test results from simple configurations applicable to more general structures. Using this methodology one should be able to optimize the selection of stitching materials, the weight of the yarn, and the stitching density. The analysis approach is to treat substructure disbond as a crack propagation problem. In this approach, the stitches have little influence until a delamination begins to grow. Once the delamination reaches, or extends beyond a stitch, the stitch serves to reduce the strain-energy-release-rate (G) at the crack tip for a given applied load. The reduced G can then be compared to the unstitched materials toughness to predict the load required to further extend the crack. The current model treats the stitch as a simple spring which responds to displacements in the vertical (through-thickness) direction. In concept, this approach is similar to that proposed by other authors. Test results indicate that the model should be refined to include the shearing stiffness of the stitch. The strain-energy-release-rate calculations are performed using a code which uses interconnected higher-order plates to model built-up composite cross-sections. When plates are stacked vertically, the interfacial tractions between the plates can be computed. The plate differential equations are solved in closed-form. The code, called SUBLAM, was developed as part of this section in one dimension. Because of this limitation, rows of stitches are treated as a two-dimensional sheet. The spring stiffness of a row of stitches can be estimated from the stitch material, weight, and density. As a practical and conservative approach, we can assume that the stitch is bonded until a crack passes the stitch location. After the crack passes, it is fully bonded. A series of tests were performed to exercise this methodology and incorporated an attached flange such that the sudden change in thickness initiated a delamination. The analysis was used to estimate the materials' critical G from that of the unstitched specimens. With this data, a prediction was made for the load required to delaminate the stitched specimens. Using the methodology, design charts have been created for simplified geometries. These charts give stitch force, along with G(sub 1) and G(sub 2) as as function of the stitch spring stiffness. Using the charts, it should be possible to determine the stitch spring stiffness and strength required to reduce the G to a desired level. From these parameters, the actual stitching material, weight, and density can be computed.

Flanagan, Gerry↗

DOE OSTI2024

Considerations for Managing DOE Standard Canisters within an Over-canister as Part of an Integrated Waste Management System PPT

To better enable informed decision making regarding the back-end of the nuclear fuel cycle, the Integrated Waste Management Program within the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) has been sponsoring research into a comprehensive integrated waste management system (IWMS) that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). An important aspect of the IWMS is DOE-managed Spent Nuclear Fuel (SNF). DOE and its predecessor agencies have generated, transported, received, stored, and reprocessed SNF at DOE facilities nationwide, and DOE is responsible for managing the SNF currently in its possession. These fuels come from a wide range of reactor types that employ various cladding materials, fuel materials, and enrichments. To enable interim, road-ready dry storage (RRDS) of the wide variety of SNF types found in the DOE inventory, a standardized canister system (i.e., the DOE Standard Canister) was proposed for the packaging demonstration. This robust, welded canister system is designed to confine radionuclides, prevent criticality by precluding content moderation, and satisfy other requirements as part of a larger storage, transportation, and disposal system. While SNF has yet to be loaded into a DOE Standard Canister, DOE Standard Canister designs were included in past storage facility and disposal facility design licensing endeavors. In a renewed effort to evaluate packaging SNF at Idaho National Laboratory (INL) in a RRDS configuration, researchers are planning the RRDS Packaging Demonstration. This demonstration is supplemented by analytical structural, criticality, and material compatibility evaluations that support management of SNF in DOE Standard Canisters, taking advantage of past analysis work to the extent possible. One of the largest differences between the current Packaging Demonstration and past analytical evaluations is the inclusion of an over-canister containing multiple DOE Standard Canisters. For the Packaging Demonstration, DOE Standard Canisters loaded with SNF are planned to be placed in a larger diameter over-canister. The sealed over-canister could then be placed in a storage overpack for onsite storage, or in a transportation overpack for shipment to an offsite storage location or disposal site once one becomes available. This paper examines the relevant considerations and provides a preliminary evaluation of integrating the over-canister configuration into the storage, transportation, and disposal processes of the overall waste management system. For storage and transportation, the over-canister can be considered analogous to a multi-purpose canister (MPC) for commercial SNF. For disposal, the DOE Standard Canisters could be removed from the over-canister and placed in a co-disposal waste package with canisters containing vitrified high-level radioactive waste (HLW) similar to configurations examined previously, or the sealed over-canisters might be capable of direct disposal in a waste package.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Considerations for Managing DOE Standard Canisters within an Over-canister as Part of an Integrated Waste Management System

To better enable informed decision making regarding the back end of the nuclear fuel cycle, the Integrated Waste Management Program within the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) has been sponsoring the research into a comprehensive integrated waste management system (IWMS) that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). An important aspect of the IWMS is DOE-managed SNF. DOE and its predecessor agencies have generated, transported, received, stored, and reprocessed SNF at DOE facilities nationwide, and DOE is responsible for managing the SNF currently in its possession. These fuels come from a wide range of reactor types that employ various cladding materials, fuel materials, and enrichments. To enable interim, road-ready dry storage (RRDS) of the wide variety of SNF types found in the DOE inventory, a standardized canister system (i.e., the DOE Standard Canister) was proposed. This robust, welded canister system is designed to confine radionuclides, prevent criticality by precluding content moderation, and satisfy other requirements as part of a larger storage, transportation, and disposal system. While SNF has yet to be loaded into a DOE Standard Canister, DOE Standard Canister designs were included in past storage facility and disposal facility design licensing endeavors. In a renewed effort to evaluate packaging SNF at Idaho National Laboratory (INL) in a RRDS configuration, researchers are planning the RRDS Packaging Demonstration. This demonstration is supplemented by analytical structural, criticality, and material compatibility evaluations that support management of SNF in DOE Standard Canisters, taking advantage of past analysis work to the extent possible. One of the largest differences between the current Packaging Demonstration and past analytical evaluations is the inclusion of an over-canister containing multiple DOE Standard Canisters. For the Packaging Demonstration, DOE Standard Canisters loaded with SNF are planned to be placed in a larger diameter over-canister. The sealed over-canister could then be placed in a storage overpack for onsite storage, or in a transportation overpack for shipment to an offsite storage location or disposal site once one becomes available. This paper examines the relevant considerations and provides a preliminary evaluation of integrating the over-canister configuration into the storage, transportation, and disposal processes of the overall waste management system. For storage and transportation, the over-canister can be considered analogous to a multi-purpose canister (MPC) for commercial SNF. For disposal, the DOE Standard Canisters could be removed from the over-canister and placed in a co-disposal waste package with canisters containing vitrified HLW similar to configurations examined previously, or the sealed over-canisters might be capable of direct disposal in a waste package.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1997

Multi-Body Analysis of a Tiltrotor Configuration

The paper describes the aeroelastic analysis of a tiltrotor configuration. The 1/5 scale wind tunnel semispan model of the V-22 tiltrotor aircraft is considered. The analysis is performed by means of a multi-body code, based on an original formulation. The differential equilibrium problem is stated in terms of first order differential equations. The equilibrium equations of every rigid body are written, together with the definitions of the momenta. The bodies are connected by kinematic constraints, applied in form of Lagrangian multipliers. Deformable components are mainly modelled by means of beam elements, based on an original finite volume formulation. Multi-disciplinar problems can be solved by adding user-defined differential equations. In the presented analysis the equations related to the control of the swash-plate of the model are considered. Advantages of a multi-body aeroelastic code over existing comprehensive rotorcraft codes include the exact modelling of the kinematics of the hub, the detailed modelling of the flexibility of critical hub components, and the possibility to simulate steady flight conditions as well as wind-up and maneuvers. The simulations described in the paper include: 1) the analysis of the aeroelastic stability, with particular regard to the proprotor/pylon instability that is peculiar to tiltrotors, 2) the determination of the dynamic behavior of the system and of the loads due to typical maneuvers, with particular regard to the conversion from helicopter to airplane mode, and 3) the stress evaluation in critical components, such as the pitch links and the conversion downstop spring.

Ghiringhelli, G. L.↗

DOE OSTI2023

Thermally Responsive Hydrogels for Passive Temperature Regulation under Direct Sunlight

By spontaneously emitting midinfrared radiation to outer space through the atmospheric window and reflecting sunlight, daytime radiative coolers achieve notable passive cooling performance. However, existing daytime radiative cooling systems generally lack the ability to adaptively switch between heating and cooling states based on ambient conditions. Herein a passive thermal regulation system that features a temperature‐dependent switchable solar reflectance from 0.05 (low temperature) to 0.8 (high temperature) is presented. This, along with a ≈0.95 midinfrared emittance, it enables automatic switching between radiative cooling and solar heating. Switchablity is enabled using a poly( N ‐isopropylacrylamide) (PNIPAM) hydrogel which exhibits high solar scattering above its tunable lower critical solution temperature (LCST) and transparency below its LCST. The lower part of the hydrogel is loaded with graphite to absorb solar energy in the heating state. In testing under sunny and partly cloudy outside conditions, this system maintains a temperature close to the set LCST.

Xie, Dajie↗

DOE OSTI2023

Sensitivity of Dislocation-GB interactions to simulation setups in atomistic models

Dislocation-grain boundary (GB) interactions play an integral role in strengthening of crystalline materials, and are dependent on external loading conditions and atomic arrangements at the grain boundary. While molecular dynamics (MD) simulations can provide critical insights into relationships between these parameters and the exact interaction, the outcomes are sensitive to the computational setup. Here, in this work, we explore the effect of computational setup (system size, GB orientation and boundary conditions) on stress-controlled dislocation-grain boundary (DGB) reactions using MD simulations for a well-studied copper symmetric $\langle$1 1 2$\rangle$ tilt boundary. The study demonstrates that the DGB reactions (pinning, absorption, transmission, etc.) are sensitive to the system size and the orientation of the GB to the applied stress. Additionally, the current work shows that there is a critical system size for the dislocation-grain boundary reaction stresses to converge, one which was found to be much larger than the setups in comparable MD studies. This was attributed to the specific stress states and the influence of surfaces, fixed or free, as these computational setups are modified. Finally, a stress-controlled setup with minimal model artifacts is examined, and the effect of coupled Schmid and non-Schmid stress components on the dislocation-GB reactions are discussed.

36 MATERIALS SCIENCE↗