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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 415 records · Page 23

Adaptive Development

The goal of this research is to develop and demonstrate innovative adaptive seal technologies that can lead to dramatic improvements in engine performance, life, range, and emissions, and enhance operability for next generation gas turbine engines. This work is concentrated on the development of self-adaptive clearance control systems for gas turbine engines. Researchers have targeted the high-pressure turbine (HPT) blade tip seal location for following reasons: Current active clearance control (ACC) systems (e.g., thermal case-cooling schemes) cannot respond to blade tip clearance changes due to mechanical, thermal, and aerodynamic loads. As such they are prone to wear due to the required tight running clearances during operation. Blade tip seal wear (increased clearances) reduces engine efficiency, performance, and service life. Adaptive sealing technology research has inherent impact on all envisioned 21st century propulsion systems (e.g. distributed vectored, hybrid and electric drive propulsion concepts).

Source record↗

Flux Balancing Control of Ungapped Nanocrystalline Core-Based Transformer in Dual Active Bridge Converters

Transformer flux dc bias is a critical issue, impacting the reliable operation of dual active bridge (DAB) converters especially when ungapped high permeability nanocrystalline core is used. Steady state current dc bias can easily saturate ungapped nanocrystalline transformers, and it is even more dangerous in transient conditions. A dc bias model is proposed to analyze steady state dc bias in different load conditions. The magnetizing current detection is necessary for closed-loop control of dc bias; conductors' position is shown to impact sensor noise, and it is analyzed in detail. To deal with both steady state and transient dc bias, a unified flux balancing control (UFBC) is proposed introducing a predictive bias suppression (PBS) method with closed-loop flux balancing control (CFBC). With the proposed PBS, both primary/secondary current balance and flux balance can be achieved within one switching cycle using UFBC. Power characteristics and interaction between power control and flux balancing control of DAB converters are analyzed, and the CFBC needs to work in a low bandwidth due to sensor bandwidth limitation and interaction between power control and flux balancing control. Lastly, the UFBC is verified on a 300-kW cascaded DAB converter prototype.

42 ENGINEERING↗

Design, Development and Testing Plan for Energy Efficiency Algorithms Related to Building-Integrated Cooling, Heating, and Power Systems

Building-integrated cooling, heating and power (CHP) systems are more efficient than conventional systems at providing local power and thermal energy, and favorable fuel prices are bound to spur their increased adoption. It is estimated that the total CHP technical potential in the commercial building sector is approximately 76 GW, but only a small fraction of it is actually deployed. Advanced control and monitoring systems that realize the full potential of these CHP systems can transform this capacity into an asset for both the owner and the grid and also accelerate the adoption of these systems in the building sector. However, to realize the full benefit of the CHP systems, we must ensure persistence of energy efficient operations. It has been demonstrated by several studies that as much as 30% of building energy use is wasted. Much of the waste results from the inability to anticipate load variations (design day vs. non-design day operations; diurnal variation of loads), identify improper operation, and efficiently operate, control and maintain building systems. Moreover, many buildings, even those with adequate control infrastructure, lack knowledgeable staff to operate and maintain energy systems. Operators of buildings with CHP systems will constantly need to make tradeoffs (economic dispatch) between onsite power generation and purchasing power, between onsite heat production from distributed generation versus heating/cooling from conventional systems, and different passive and active load management measures. Much of the inefficiency in the current building operations can be eliminated by use of automated performance monitoring (PM), real-time commissioning verification (CxV) and automated fault detection and diagnostic (AFDD) tools. Automation can help system operators make intelligent decisions. Remote and continuous monitoring of system conditions and performance will enable better management and integration of CHP with existing building systems. Continuous PM, real-time CxV and AFDD could alleviate burdens for operations staff, enhance operations and maintenance (O&M), and improve reliability of building and CHP systems. To address the O&M challenges and to provide a means to maximize the rate-of-return of building-integrated CHP systems, the Building Technologies Office (BTO) within the U.S. Department of Energy’s (DOE’s) Office of Energy Efficiency and Renewable Energy (EERE) initiated a project to design, develop, and field test a VOLTTRON™-based supervisory controller and associated open-source algorithms. These algorithms will ensure real-time optimal operation of a building-integrated CHP system, support electric grid reliability, and lead to achieving the goal of a clean, efficient, reliable and affordable next-generation integrated energy systems. This report lists the components for which PM, real-time CxV and AFDD algorithms will be developed, how the algorithms will be tested, and metrics that will be used to validate the algorithms and easy of deployment. Deployment of these algorithms in the field will result in savings reduction in energy consumption of between 10% and 20%.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

High-performance and cost-effective membrane electrode assemblies for advanced proton exchange membrane water electrolyzers: Long-term durability assessment

In this work, improved activity and durability performance of a two-cell (86 cm 2 ) proton exchange membrane water electrolyzer (PEMWE) stack is reported for the first time. Both membrane electrode assemblies (MEAs) contain one order of magnitude lower platinum group metal (PGM) loadings compared to the state-of-the-art PEMWEs and incorporate novel Pt recombination layers. The high-performance and cost-effective MEAs are fabricated by the unique reactive spray deposition technology (RSDT). This advanced methodology allows for one-step fabrication of MEAs and ensures precise control and distribution of the catalyst composition and loading. The RSDT-fabricated MEAs contain only 0.2 and 0.3 mg PGM cm –2 loading in the cathode and anode electrodes, respectively, and demonstrate excellent activity and durability for over 3000 h of operation at industrially-relevant operating conditions without showing significant loss in performance. This novel work shows that a significant cost reduction for PEMWEs is achieved while maintaining excellent durability, high catalysts activities, and low hydrogen cross-over.

Proton exchange membrane water electrolyzer↗

Optimal Control Strategy With Efficiency and Reliability Improvement for Offshore DC Microgrids

Offshore microgrids, due to their remote location and lack of external energy support, face significant challenges in wide-range load operation and maintenance. Consequently, efficiency and reliability are critical concerns for converters in offshore dc microgrids. This article presents an optimal control strategy aimed at enhancing both efficiency and reliability. A normalized nonlinear relationship between power loss and thermal stress of a paralleled converter is first established. Based on this, a dual-objective optimization function with an active weight function as well as a system overall performance index is established. The active weight function dynamically adjusts the control priority based on converter efficiency and switching device thermal stress. Then, the optimal power-sharing strategy is derived by the Lagrange multiplier method with the proposed optimal function. Additionally, to accommodate a wide load range, an optimal selection strategy for operating converter combinations is proposed, requiring only low-bandwidth communication. Experiment verification is given to validate the effectiveness of the proposed control strategy. The experiment results demonstrate that the proposed control strategy can improve the overall performance of offshore microgrids by optimizing efficiency and reliability.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Closed-Loop Wind Turbine Controllers for Active Wake Mixing Strategies

Wind turbine active wake mixing (AWM) is an exciting new field of research where dynamic actuation, usually on the blade pitch angles, is used to increase wind farm-wide power production. From a controls perspective, the current state-of-the-art AWM strategies are very simple: a dynamic, usually periodic, reference signal is prescribed to actuators in an open-loop (OL) fashion. The actuation is then presumed to have a certain desired effect on the system, i.e., the wind turbine and the flow it affects. However, this system is highly nonlinear and experiences disturbances in the form of wind variations that are not known a priori. As a result, the OL approach might not yield optimal results. In this article, a novel approach is presented, which closes the loop on AWM controllers. A feedback loop is implemented, which uses measurements of the individual blade bending moments that are widely available on modern wind turbines to determine the individual blade pitch angles. A proof of concept of this implementation is presented in this article, and a thorough comparison with the OL method is executed using high-fidelity flow simulations. These simulations show that the novel closed-loop controller does not substantially increase wake mixing but achieves similar performance as the OL controller while reducing fatigue loads on the controlled turbine.

17 WIND ENERGY↗

Hierarchical Model-Free Transactive Control of Building Loads to Support Grid Services

Residential buildings consume 4.4 quads of electricity annually, approximately 37% of the total electricity consumption in the United States. This represents a vast resource that can be used for demand management and other ancillary services. This project aims to develop a robust, scalable hierarchical transactional control mechanism incorporating elements of model-free control (MFC) and game theory to harness buildings to provide ancillary services to the grid. This approach is being taken to address the challenges of incorporating traditional transactional control schemes into existing buildings. The challenges include small individual building sizes requiring aggregation of many buildings, unpredictable energy usage that makes model identification difficult, and satisfying the sensitive occupant comfort constraints. In the proposed approach, by separating the control mechanism into two layers above and below the load aggregator, MFC can be used below the aggregator to modulate flexible building loads in response to pricing signals with guaranteed performance. This allows the burden of identifying an accurate model of the system to be shifted to the above-aggregator layer, where fluctuations in individual building usage have less impact on predicted building system behavior. Game theory concepts can then be used to determine pricing curves and control signals among regional aggregators. Managing this control in a game-theoretic approach will allow us to build in financial incentives that increase customer engagement. Additionally, the usage of MFC necessitates less burdensome computational and communication requirements, thus, it is easily deployable on small, embedded devices. In a broader sense, developing a strategy capable of effectively incorporating residential and small commercial buildings will allow greater throughput of existing and emerging grid services in addition to future transactive energy grid management methods. Using MFC within a hierarchical control architecture will allow the shifting of existing forecasting challenges to an aggregate level, where dynamics are slower and more predictable. This will enable a smooth interface between the grid services requests of utilities and the reliable control required by participating buildings. MFC, which supports distributed control architecture, permits a scalable solution that can be deployed to neighborhood-size systems as well as individual buildings. This project focuses on three objectives: (1) developing the mathematical framework, algorithm toolkit, and software toolset of the two-layer transactive control testbed; (2) developing a scalable solution for application over many residential and small-size commercial buildings with sparse distributed communication; and (3) field testing and implementation on hardware of the control strategies developed in the previous two objectives. The research and development activities are focused and designed to be impactful within the relevant 2025 targets timeframe. An open-source control framework for exploiting variability and dispatchability of building loads will be delivered as the outcome of the project. This capability enables greater participation of loads in electricity markets and ancillary services that are both useful for the utility and financially beneficial for building owners.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Secondary-Side Active Rectifier Synchronization and Control in LCC-LC Compensated Inductive Power Transfer Systems

This paper proposes a communication-less synchronization and output power control strategy for LCC-LC compensated inductive power transfer systems with a secondaryside active rectifier. By replacing the passive rectifier with an active bridge, the proposed architecture eliminates the need for a separate secondary-side DC-DC converter and enables direct regulation of battery power. The key challenge in such a system is achieving robust synchronization of the secondary active bridge with the primary inverter without access to primary-side signals. To address this issue, the secondary-side variables are analyzed and the current through the secondary series inductor is identified as a load-independent synchronization variable with a fixed phase relationship to the primary excitation. A fixed-frequency second order generalized (SOGI)-based phase locked loop (PLL) is used to estimate the switching phase and frequency, and a phase-shift-based output power controller is developed using a phasor-transformer model of the active bridges. A modified control formulation is further introduced to remove phase-dependent loop-gain variation and simplify controller design. Simulation results validate the proposed method under both fixed and varying switching-frequency conditions, demonstrating successful frequency tracking from 82 kHz to 88 kHz and accurate output power regulation over a wide operating range. The proposed method offers a compact and effective solution for high-power IPT systems by enabling secondary-side synchronization and control without wireless communication or an additional DC-DC conversion stage.

Fernandes, Arnold Anthony [ORNL] (ORCID:0009000631↗

Aeroservoelastic wind-tunnel investigations using the Active Flexible Wing Model: Status and recent accomplishments

The status of the joint NASA/Rockwell Active Flexible Wing Wind-Tunnel Test Program is described. The objectives are to develop and validate the analysis, design, and test methodologies required to apply multifunction active control technology for improving aircraft performance and stability. Major tasks include designing digital multi-input/multi-output flutter-suppression and rolling-maneuver-load alleviation concepts for a flexible full-span wind-tunnel model, obtaining an experimental data base for the basic model and each control concept and providing comparisons between experimental and analytical results to validate the methodologies. The opportunity is provided to improve real-time simulation techniques and to gain practical experience with digital control law implementation procedures.

Noll, Thomas E.↗

Aeroservoelastic wind-tunnel investigations using the active flexible wing model - Status and recent accomplishments

This paper describes the status of the joint NASA/Rockwell Active Flexible Wing Wind-Tunnel Test Program. The objectives of the program are to develop and validate the analysis, design and test methodologies required to apply multifunction active control technology for improving aircraft performance and stability. Major tasks of the program include designing digital multiinput/multioutput flutter-suppression and rolling-maneuver-load-alleviation concepts for a flexible full-span wind-tunnel model, obtaining an experimental data base for the basic model and each control concept, and providing comparisons between experimental and analytical results to validate the methodologies. This program is also providing the opportunity to improve real-time simulation techniques and to gain practical experience with digital control law implementation procedures.

Noll, Thomas↗

A unique problem of muscle adaptation from weightlessness: The deceleration deficiency

Decelerator problems of the knee are emphasized since the lower leg musculature is known to atrophy in response to weightlessness. However, other important decelerator functions are served by the shoulder muscles, in particular the rotator cuff muscles. Problems in these muscles often result in tears and dislocations as seen in baseball pitchers. It is noteworthy that at least one device currently exists that can measure concentric and eccentric muscle loading including a submaximal simulated free weight exercise (i.e., force-controlled) and simultaneously record integrated EMG analysis appropriate for assessment of all muscle functional activities. Studies should be undertaken to provide information as to the performance of maximal and submaximal exercise in space travelers to define potential problems and provide rationale for prevention.

Stauber, William T.↗

Distributed Aerodynamic Sensing and Processing Toolbox

A Distributed Aerodynamic Sensing and Processing (DASP) toolbox was designed and fabricated for flight test applications with an Aerostructures Test Wing (ATW) mounted under the fuselage of an F-15B on the Flight Test Fixture (FTF). DASP monitors and processes the aerodynamics with the structural dynamics using nonintrusive, surface-mounted, hot-film sensing. This aerodynamic measurement tool benefits programs devoted to static/dynamic load alleviation, body freedom flutter suppression, buffet control, improvement of aerodynamic efficiency through cruise control, supersonic wave drag reduction through shock control, etc. This DASP toolbox measures local and global unsteady aerodynamic load distribution with distributed sensing. It determines correlation between aerodynamic observables (aero forces) and structural dynamics, and allows control authority increase through aeroelastic shaping and active flow control. It offers improvements in flutter suppression and, in particular, body freedom flutter suppression, as well as aerodynamic performance of wings for increased range/endurance of manned/ unmanned flight vehicles. Other improvements include inlet performance with closed-loop active flow control, and development and validation of advanced analytical and computational tools for unsteady aerodynamics.

Brenner, Martin↗

Astrobee Operations on the Iss: Gui’S Impact on the Operators’ Cognitive Load

The Astrobee free-flying robots have completed their fifth successful year of operations housed in the Japanese Experimental Module (JEM) on the International Space Station (ISS). In this paper, we introduce two Graphical User Interfaces (GUI) used to operate and monitor in real-time the Astrobee free-flying robots onboard the ISS and report on the impact these GUIs have in the operator’s cognitive load. A review of the state-of-the-art GUI design for remotely teleoperated scenarios with minimal time delay is presented and the study’s conclusion used to determine the elements and recommendations to create an interface that minimizes its impact on the overall performance of an operator during an activity at the ISS. The Ground Data System (GDS) is one of the two GUIs in the study: it contains several tabs, each of which displays a different set of controls for specific tasks e.g. Overview, Run Plan, Teleoperate, Guest Science; some also display video and a three-dimensional (3D) representation of the ISS and robot based on the Astrobee’s telemetry. Most tabs enable a single operator-robot connection, however some of its tabs are capable to monitor and control up to three Astrobees simultaneously. The GDS Helper is a text-based user interface created to facilitate commanding and monitoring of an Astrobee robot directly from an SSH session. In full interactive mode it displays a maximum of 5 sections: general commanding, feedback/ack, telemetry, guest science commanding, and data, all in one view. In batch mode, it enables complex command scripting while retaining some interactive capabilities. A comparative analysis between these GUIs is carried out at an analogous ISS environment at the NASA Ames Research Center’s Granite Lab and its results presented. While GDS is able to provide an operator with control and situational awareness via its video and 3D displays, its several tabs may introduce an overwhelming amount of information confusing and delaying the operator especially during time-sensitive maneuvers where the operator may need to switch back and forth between them. GDS helper in the other hand does not provide video or 3D displays thus not allowing an operator to attain situational awareness, however it provides the operator with a design displaying commonly used data in a single window, enabling the operator to understand the state of the robot at a glance and control it through a commands entered via keyboard instead of a combination of mouse clicks and keyboard input. The results of the experiments measure the cognitive load across several operators maneuvering Astrobee to accomplish tasks ranging from fully manual to supervised activities. A GUI combining a single window displaying data along video and a 3D display is expected to reduce the operator’s cognitive load.

Astrobee↗

Recent activities within the Aeroservoelasticity Branch at the NASA Langley Research Center

The objective of research in aeroservoelasticity at the NASA Langley Research Center is to enhance the modeling, analysis, and multidisciplinary design methodologies for obtaining multifunction digital control systems for application to flexible flight vehicles. Recent accomplishments are discussed, and a status report on current activities within the Aeroservoelasticity Branch is presented. In the area of modeling, improvements to the Minimum-State Method of approximating unsteady aerodynamics are shown to provide precise, low-order aeroservoelastic models for design and simulation activities. Analytical methods based on Matched Filter Theory and Random Process Theory to provide efficient and direct predictions of the critical gust profile and the time-correlated gust loads for linear structural design considerations are also discussed. Two research projects leading towards improved design methodology are summarized. The first program is developing an integrated structure/control design capability based on hierarchical problem decomposition, multilevel optimization and analytical sensitivities. The second program provides procedures for obtaining low-order, robust digital control laws for aeroelastic applications. In terms of methodology validation and application the current activities associated with the Active Flexible Wing project are reviewed.

Noll, Thomas E.↗

Recent activities within the aeroservoelasticity branch at the NASA Langley Research Center

The objective of research in aeroservoelasticity at the NASA Langley Research Center is to enhance the modeling, analysis, and multidisciplinary design methodologies for obtaining multifunction digital control systems for application to flexible flight vehicles. Recent accomplishments are discussed, and a status report on current activities within the Aeroservoelasticity Branch is presented. In the area of modeling, improvements to the Minimum-State Method of approximating unsteady aerodynamics are shown to provide precise, low-order aeroservoelastic models for design and simulation activities. Analytical methods based on Matched Filter Theory and Random Process Theory to provide efficient and direct predictions of the critical gust profile and the time-correlated gust loads for linear structural design considerations are also discussed. Two research projects leading towards improved design methodology are summarized. The first program is developing an integrated structure/control design capability based on hierarchical problem decomposition, multilevel optimization and analytical sensitivities. The second program provides procedures for obtaining low-order, robust digital control laws for aeroelastic applications. In terms of methodology validation and application the current activities associated with the Active Flexible Wing project are reviewed.

Noll, Thomas↗

EXERGETIC: De-Risking Next-Generation Resilient Geothermal Hybrids via At-Scale Evaluation Using Virtual Emulation Digital Twin Environment for Efficient Operation

The DOE-GTO-funded project, award number 5.1.2.12, entitled "EXERGETIC - De-risking Next Generation Resilient Geothermal Hybrids via at-Scale Evaluation Using a Virtual Emulation Digital Twin Environment for Efficient Operation," advances the solution to these challenges by developing and validating a geothermal co-emulation environment implemented at the National Laboratory of the Rockies (NLR)'s Advanced Research on Integrated Energy Systems (ARIES) platform. This framework enables the de-risking of next-generation geothermal and geothermal hybrid systems through high-fidelity modeling, real-time digital emulation, advanced control strategies, and techno-economic assessment. The project focused on geothermal hybrid configurations that integrate geothermal power plants with concentrated solar power and underground thermal energy storage, enabling enhanced efficiency, flexibility, and grid support capabilities. The main goal of this project was the development of a geothermal digital co-emulation environment to demonstrate the technical and economic value of geothermal hybrid systems and their contribution to grid stability and flexibility. The EXERGETIC framework combined physics-based models, controls, and real assets at ARIES, including digital real-time simulators (DRTS), a 20-MW-scale controllable grid interface (CGI), and a 2-MW conventional generator. Detailed transient models were developed for the key subsystems of a hybrid geothermal plant, including parabolic trough solar collectors, reservoir thermal energy storage (RTES), and a binary Organic Rankine Cycle (ORC) power plant. The ORC model explicitly captured thermal inertia and off-design operation and integrated control strategies to dynamically respond to electric load profiles. The models were validated against published experimental and numerical studies, demonstrating strong agreement and confirming the accuracy and robustness of the modeling approach. The resulting digital twin represents geothermal-solar-storage systems at multiple scales (1 MW to 100 MW) and enables realistic emulation of grid-connected operation. The control architecture allows the geothermal resource to provide stable baseload generation, while solar and stored thermal energy supply flexible, dispatchable support during periods of high demand or variable grid conditions. A key contribution of the EXERGETIC project is the demonstration that geothermal hybrid systems can be designed to be active grid assets rather than passive baseload generators. Using the ARIES platform, the digital twin was evaluated under multiple grid scenarios, including load following, voltage support at the distribution level, and frequency response at the transmission level. Results show that hybrid geothermal systems can respond effectively to dynamic grid conditions, providing inertia-like behavior, primary frequency support, and voltage regulation through coordinated control. In addition to the performance and grid services capability analysis of geothermal and hybrid geothermal systems, the EXERGETIC project also focused on scalability and techno-economic analysis of geothermal hybrid plants. In particular, for the scalability analysis, machine-learning (ML)-based surrogate models were trained using data generated from the geothermal digital twin under different grid-connected scenarios and plant capacities. These ML models demonstrated strong interpolation and extrapolation capabilities across plant sizes, accurately reproducing both steady-state and transient responses with very low errors. Regarding the techno-economic analysis, plant performance results were integrated with cost models for hybrid geothermal systems, and the levelized cost of electricity (LCOE) was used as the main economic metric to evaluate system performance across a range of system capacities, solar shares, solar multiples, and storage durations. Results indicate that economies of scale significantly reduce geothermal LCOE as plant capacity increases, with large-scale systems (25-100 MW) achieving substantially lower costs than small plants. Hybridization with solar thermal energy and storage further improves economic performance by increasing capacity utilization and enabling flexible dispatch. In addition, thermal storage plays a critical role in reducing LCOE by maximizing geothermal, solar, and stored energy resources. In summary, the results from this project demonstrate that geothermal hybrid systems represent a promising alternative for increasing the energy conversion efficiency of geothermal technologies, contributing to the preservation of geothermal resources, and supporting the transition of geothermal plants from traditional baseload resources into flexible, resilient, and cost-competitive energy conversion technologies.

15 GEOTHERMAL ENERGY↗

Beneficial Integration of Energy Storage and Load Management with Photovoltaic (PV)

In recent years, a number of industry activities have aimed at addressing the integration challenges posed by the variability and uncertainty of higher penetration of renewable generation sources, like solar photovoltaic (PV) – one of the key objectives of the Sustainable and Holistic Integration of Energy Storage and Solar PV (SHINES) program launched by the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy (EERE). This EPRI led Beneficial Integration of Energy Storge, and Load Management with PV project aimed to design, develop, and demonstrate end-to-end distributed energy resource (DER) integration solution to build on these activities. EPRI led project team designed and implemented a local controller that uses model predictive control (MPC) algorithm to optimally manage DERs on site by planning for a receding horizon while executing the control settings for the first step of its plan. The team has also developed a system controller to interface with the local controller to demonstrate the hierarchical control and how it can leverage DER capabilities to address challenges like over voltage and thermal limit violations which typically limits the DER hosting capacity of distribution feeders. Team has demonstrated how the local controller with optimization algorithm can effectively manage controllable loads like HVAC, water heater, and pool pumps to allow for greater integration of PV with relatively smaller energy storage system requirements. Optimal utilization of the load control can also reduce the depth of discharge of batteries to meet grid export/import limit from behind-the-meter (BTM) DERs. Proper utilization of DER capabilities via local control intelligence, like the one developed and demonstrated in this project can help the industry to address integration challenges of higher penetration of solar PV in economically efficient manner. This can help to accelerate deployment of clean renewable energy systems at lower societal cost.

14 SOLAR ENERGY↗

Atomistic modeling of surface and grain boundary dislocation nucleation in FCC metals

Dislocation nucleation plays a critical role in the plastic deformation of crystalline materials. However, it is challenging to predict the active mode and associated rate of dislocation nucleation under typical experimental loading conditions through molecular dynamics simulation due to timescale limitations. In this report we use the free-end nudged elastic band method to determine the activation energies and activation volumes of dislocation nucleation in four typical face-centered cubic metals of Au, Al, Cu and Ni. We focus on the representative processes of surface and grain boundary dislocation nucleation. The atomistically determined activation volumes of these dislocation nucleation processes are larger than 10b3 (with b being the Burgers vector length) under typical experimental loading conditions. These results are compared with experimentally measured activation volumes in ultrafine-grained and nanocrystalline metals, thereby providing mechanistic insight into their rate-controlling deformation mechanisms.

36 MATERIALS SCIENCE↗