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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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67 records · Page 4

A high-throughput workflow to analyze sequence-conformation relationships and explore hydrophobic patterning in disordered peptoids

Understanding how a macromolecule’s primary sequence governs its conformational landscape is crucial for elucidating its function, yet these design principles are still emerging for macromolecules with intrinsic disorder. Herein, we introduce a high-throughput workflow that implements a practical colorimetric conformational assay, introduces a semi-automated sequencing protocol using matrix-assisted laser desorption/ionization and tandem mass spectrometry (MALDI-MS/MS), and develops a generalizable sequence-structure algorithm. Using a model system of 20mer peptidomimetics containing polar glycine and hydrophobic N-butylglycine residues, we identified nine classifications of conformational disorder and isolated 122 unique sequences across varied compositions and conformations. Conformational distributions of three compositionally identical library sequences were corroborated through atomistic simulations and ion mobility spectrometry coupled with liquid chromatography. A data-driven strategy was developed using existing sequence variables and data-derived “motifs” to inform a machine-learning algorithm toward conformation prediction. Here, this multifaceted approach enhances our understanding of sequence-conformation relationships and offers a powerful tool for accelerating the discovery of materials with conformational control.

data-driven analysis↗

Dataset for "A primer on forest structure measurement with lidar for ecologists"

This repository includes data and code accompanying the case study included in the manuscript "A primer on forest structure measurement with lidar for ecologists" (submitted to Ecosphere). We compiled lidar datasets from multiple platforms in a common area to: 1. Demonstrate how differences in sensor characteristics influence density and resolution of lidar data. 2. Provide open-source, co-located datasets for users to further inspect differences in lidar data. 3. Provide example code to perform basic lidar analysis. This case study is meant to allow readers to get hands-on experience with real-world data from different platforms. This case study is not meant to be a rigorous comparison of derived ecological metrics among all sensors; such comparisons can be found throughout other publications referenced throughout the main manuscript. Code includes basic functions in R commonly used to visualize and manipulate lidar data accessible with a normal laptop computer; more sophisticated algorithms for advanced users are also referenced throughout the main manuscript. Terrestrial laser scanning (TLS), mobile laser scanning (MLS), UAS laser scanning (ULS), airborne laser scanning (ALS), and spaceborne laser scanning (SLS) data were collected within the Smithsonian Environmental Research Center (SERC) forest dynamics plot in Maryland, USA. TLS, MLS, and ALS data were collected within 1 month of the 2021 growing season; ULS data were collected in November 2020 (“leaf-off” data) and July 2022 (“leaf-on” data).

54 ENVIRONMENTAL SCIENCES↗

Light-Driven Iodine Loss and Photoluminescence Homogenization in Mixed-Halide Perovskite Semiconductors

Carrier-induced instabilities in lead halide perovskites are often investigated as either transient phenomena, e.g., photoinduced halide segregation or permanent performance changes, e.g., photodegradation, while the mechanistic links between them remain unclear. Here, we aim to connect these observations by studying a model mixed-halide system, MAPb(Br x I 1–x ) 3 . By combining grazing-incidence X-ray diffraction, photothermal deflection spectroscopy, and photoluminescence measurements with hyperspectral microscopy, we investigate the role of mobile halide defects and local chemistry on reversible and long-term instabilities in these materials. Our results show that mixed-halide perovskites are uniquely susceptible to photoinduced changes with illumination driving initial iodide redistribution (i.e., halide segregation), eventual selective iodine expulsion, and subsequent changes in photoinduced halide segregation behavior. By quantifying structural and compositional changes, we estimate an approximately 3–5% iodine loss in our mixed-halide samples after only 24 h of illumination. Further, using microscale measurements, we identify pre-existing iodide-rich domains as key contributors to both the observed transient photostability and permanent iodine loss in MAPbBrI 2 , and see evidence that extended light soaking results in iodide redistribution that improves optoelectronic homogeneity. Overall, our results emphasize the importance of carrier-induced halide oxidation in creating a dynamic defect landscape in mixed-halide perovskites and provide a framework for interpreting apparent light-driven changes in optoelectronic behavior through the lens of permanent compositional changes.

electrical conductivity↗

Pluto is the new Mars!

Data from NASA's New Horizons encounter with Pluto in July 2015 revealed an astoundingly complex world. The surface seen on the encounter hemisphere ranged in age from ancient to recent. A vast craterless plain of slowly convecting solid nitrogen resides in a deep primordial impact basin, reminiscent of young enigmatic deposits in Mars' Hellas basin. Like Mars, regions of Pluto are dominated by valleys, though the Pluto valleys are thought to be carved by nitrogen glaciers. Pluto has fretted terrain and halo craters. Pluto is cut by tectonics of several different ages. Like Mars, vast tracts on Pluto are mantled by dust and volatiles. Just as on Mars, Pluto has landscapes that systematically vary with latitude due to past and present seasonal (and mega-seasonal) effects on two major volatiles. On Mars, those volatiles are H2O and CO2; on Pluto they are CH4 and N2. Like Mars, some landscapes on Pluto defy easy explanation. In the Plutonian arctic there is a region of large (approx. 40 km across) deep (approx. 3-4 km) pits that probably could not be formed by sublimation, or any other single process, alone. Equally bizarre is the Bladed terrain, which is composed of fields of often roughly aligned blade-like ridges covering the flanks and crests of broad regional swells. Topping the unexpected are two large mounds approximately150 km across, approx. 5-6 km high, with great central depressions at their summits. The central depressions are almost as deep as the mounds are tall. These mounds have many of the characteristics of volcanic mountains seen on Mars and elsewhere in the inner solar system. Hypotheses for the formation of these Plutonian mounds so far all have challenges, principally revolving around the need for H2O ice to support their relief and the difficulty imagining mechanisms that would mobilize H2O. From the perspective of one year after the encounter, our appreciation of the extent of Pluto's diversity and complexity is quite reminiscent of the perspective the science community had of Mars, with similar quality data sets, soon after the early reconnaissance of that planet in the late 1960s and early 70s. So certainly in this sense, Pluto is the new Mars.

Pluto↗

Zero Trust Strategies for Chemical, Biological, Radiological, and Nuclear Detection Systems: D.1 Cyber Scenarios

The evolving landscape of cybersecurity necessitates a paradigm shift to a Zero Trust (ZT) model, which assumes breaches and continuously verifies trust. This approach reshapes how trust boundaries are established, focusing on identities, devices, networks, applications, and data, rather than solely relying on perimeter defenses such as firewalls. Central to this transformation is the National Institute of Standards and Technology's (NIST) Special Publication 800-207, outlining the Zero Trust Architecture (ZTA), along with Executive Order 14028, which mandates federal agencies to adopt ZT principles. Complementary to these efforts, the Cybersecurity and Infrastructure Security Agency (CISA) developed the Zero Trust Maturity Model (ZTMM), providing a framework with five pillars and three cross-cutting capabilities to guide agencies toward enhanced cybersecurity maturity. In support of these initiatives, the DHS Countering Weapons of Mass Destruction Office (CWMD) is applying ZT principles to secure Chemical, Biological, Radiological, and Nuclear (CBRN) detection systems. Recognizing the diverse deployment models and network connectivity of these systems—from stationary, non-networked units to mobile, cloud-connected devices—the Pacific Northwest National Laboratory (PNNL) is developing cybersecurity scenarios specifically for CBRN environments. These scenarios examine various configurations and technological capabilities, offering insights into the application of ZTMM pillars in enhancing the security postures of CBRN devices. The cybersecurity scenarios presented by PNNL are hypothetical, crafted to explore theoretical situations and stimulate discussion on the potential use or compromise of CBRN detection systems in varied contexts. These narratives are illustrative and do not reference any real events or actual networks. Instead, they employ generalized reference models to highlight concepts and potential issues within CBRN security, focusing on how Zero Trust strategies can be adapted to address these challenges effectively.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Zephyr: A Landsailing Rover for Venus

With an average temperature of 450C and a corrosive atmosphere at a pressure of 90 bars, the surface of Venus is the most hostile environment of any planetary surface in the solar system. Exploring the surface of Venus would be an exciting goal, since Venus is a planet with significant scientific mysteries, and interesting geology and geophysics. Technology to operate at the environmental conditions of Venus is under development. A rover on the surface of Venus with capability comparable to the rovers that have been sent to Mars would push the limits of technology in high-temperature electronics, robotics, and robust systems. Such a rover would require the ability to traverse the landscape on extremely low power levels. We have analyzed an innovative concept for a planetary rover: a sail-propelled rover to explore the surface of Venus. Such a rover can be implemented with only two moving parts; the sail, and the steering. Although the surface wind speeds are low (under 1 m/s), at Venus atmospheric density even low wind speeds develop significant force. Under funding by the NASA Innovative Advanced Concepts office, a conceptual design for such a rover has been done. Total landed mass of the system is 265 kg, somewhat less than that of the MER rovers, with a 12 square meter rigid sail. The rover folds into a 3.6 meter aeroshell for entry into the Venus atmosphere and subsequent parachute landing on the surface. Conceptual designs for a set of hightemperature scientific instruments and a UHF communication system were done. The mission design lifetime is 50 days, allowing operation during the sunlit portion of one Venus day. Although some technology development is needed to bring the high-temperature electronics to operational readiness, the study showed that such a mobility approach is feasible, and no major difficulties are seen.

rover↗

Immersive Technologies for Human-in-the-Loop Lunar Surface Simulations

NASA, the National Aeronautics and Space Administration, continually seeks innovative solutions to enhance its operations, particularly in the realms of testing, evaluation, and training for future missions. Immersive technologies, such as virtual, augmented, and mixed reality have proven to be powerful tools for realistic, interactive, and engaging environments. This paper explores how the Simulation and Graphics Branch at NASA’s Johnson Space Center (JSC) leverages immersive technology, modern commercial rendering engines, and physics-based systems simulations to develop human-in-the-loop systems for humanity’s return to the Moon through the Artemis program. When NASA returns to the Moon, astronauts will travel to the Moon’s South Pole where lighting conditions will cause a more complex operational environment. Human-in-the-loop testing plays a crucial role in NASA's mission planning, spacecraft and space systems development, and evaluation of operational scenarios. The development of immersive environments such as a lunar rover mockup at a video wall enables engineers and astronauts to simulate and experience mission scenarios, integrated spacecraft systems, and operational procedures in a relevant environment before deployment. By integrating realistic virtual environments, immersive technology allows for the visualization and interaction with virtual spacecraft models, mission landscapes, and complex operational tasks. This approach helps identify potential design flaws, operational challenges, and safety considerations. It also provides valuable insights for risk reduction and helps improve mission efficiency and effectiveness. With advanced motion tracking systems and custom virtual environments data can be gathered and evaluated to help NASA refine training protocols, develop specialized training procedures and optimize human-robotic interactions for future space missions. Furthermore, immersive technology offers opportunities for future training initiatives at NASA. The Virtual Reality Laboratory at JSC has pioneered training with Virtual Reality (VR) since the Hubble Space Telescope repair missions in the early 1990’s. Extended Reality (XR) simulations enable astronauts to rehearse complex spacewalks, spacecraft maneuvers, and extravehicular activities in a safe and controlled environment. By replicating the physical and cognitive challenges of space missions, immersive training experiences enhance astronauts' situational awareness, decision-making abilities, and adaptability to unexpected scenarios. Additionally, immersive technology facilitates collaborative training, allowing geographically dispersed crew and mission control personnel to engage in synchronized simulations, fostering teamwork and effective communication. The adoption of immersive technology in NASA's testing, evaluation, and future training programs has yielded significant benefits. By incorporating human-in-the-loop testing for studies involving Extra Vehicular Activities (EVA), surface mobility and landing systems, NASA can identify and mitigate risks, optimize operational procedures, and enhance mission success. Ultimately, immersive training experiences can empower astronauts to better navigate the complexities of space missions, ensuring their safety, productivity, and success in the dynamic and challenging environments they will experience at the Lunar South Pole.

Simulation Modeling Virtual Reality Immersive Tech↗

Immersive Technologies for Human-in-the-Loop Lunar Surface Simulations

NASA, the National Aeronautics and Space Administration, continually seeks innovative solutions to enhance its operations, particularly in the realms of testing, evaluation, and training for future missions. Immersive technologies, such as virtual, augmented, and mixed reality have proven to be powerful tools for immersing users in realistic, interactive, and engaging environments. This paper explores how the Simulation and Graphics Branch at NASA’s Johnson Space Center (JSC) leverages immersive technology, modern commercial rendering engines, and physics-based systems simulations to develop human-in-the-loop systems for humanity’s return to the Moon through the Artemis program. When NASA returns to the Moon, astronauts will travel to the Moon’s South Pole where lighting conditions will cause a more complex operational environment. Human-in-the-loop simulations play a crucial role in NASA’s mission planning, spacecraft and space systems development, and evaluation of operational scenarios. The development of immersive environments such as a lunar rover mockup at a video wall enables engineers and astronauts to simulate and experience mission scenarios, integrated spacecraft systems, and operational procedures in a relevant environment before deployment. By integrating realistic virtual environments, immersive technology allows for the visualization and interaction with virtual spacecraft models, mission landscapes, and complex operational tasks. This approach helps identify potential design flaws, operational challenges, and safety considerations. It also provides valuable insights for risk reduction and helps improve mission efficiency and effectiveness. With advanced motion tracking systems and custom virtual environments, data can be gathered and evaluated to help NASA refine training protocols, develop specialized training procedures, and optimize human-robotic interactions for future space missions. Furthermore, immersive technology offers opportunities for future training initiatives at NASA. The Virtual Reality Laboratory at JSC has pioneered training with Virtual Reality (VR) since the Hubble Space Telescope repair missions in the early 1990’s. Extended Reality (XR) simulations enable astronauts to rehearse complex spacewalks, spacecraft maneuvers, and extravehicular activities in a safe and controlled environment. By replicating the physical and cognitive challenges of space missions, immersive training experiences enhance astronauts’ situational awareness, decision-making abilities, and adaptability to unexpected scenarios. Additionally, immersive technology facilitates collaborative training, allowing geographically dispersed crew and mission control personnel to engage in synchronized simulations, fostering teamwork and effective communication. The adoption of immersive technology in NASA’s testing, evaluation, and future training programs has yielded significant benefits. By incorporating human-in-the-loop simulations for studies involving Extra Vehicular Activities (EVA), surface mobility and landing systems, NASA can identify and mitigate risks, optimize operational procedures, and enhance mission success. Ultimately, immersive simulation experiences can empower astronauts to better navigate the complexities of space missions, ensuring their safety, productivity, and success in the dynamic and challenging environments they will experience at the Lunar South Pole.

HITL↗

Improved Autoassociative Neural Networks

Improved autoassociative neural networks, denoted nexi, have been proposed for use in controlling autonomous robots, including mobile exploratory robots of the biomorphic type. In comparison with conventional autoassociative neural networks, nexi would be more complex but more capable in that they could be trained to do more complex tasks. A nexus would use bit weights and simple arithmetic in a manner that would enable training and operation without a central processing unit, programs, weight registers, or large amounts of memory. Only a relatively small amount of memory (to hold the bit weights) and a simple logic application- specific integrated circuit would be needed. A description of autoassociative neural networks is prerequisite to a meaningful description of a nexus. An autoassociative network is a set of neurons that are completely connected in the sense that each neuron receives input from, and sends output to, all the other neurons. (In some instantiations, a neuron could also send output back to its own input terminal.) The state of a neuron is completely determined by the inner product of its inputs with weights associated with its input channel. Setting the weights sets the behavior of the network. The neurons of an autoassociative network are usually regarded as comprising a row or vector. Time is a quantized phenomenon for most autoassociative networks in the sense that time proceeds in discrete steps. At each time step, the row of neurons forms a pattern: some neurons are firing, some are not. Hence, the current state of an autoassociative network can be described with a single binary vector. As time goes by, the network changes the vector. Autoassociative networks move vectors over hyperspace landscapes of possibilities.

Hand, Charles↗

Initial Testing the Exploration Extravehicular Mobility Unit (xEMU) in Lunar Environment Simulation at the Neutral Buoyancy Lab (NBL) in 2022

Understanding how to effectively train for Extravehicular Activities (EVAs) for Artemis missions is critical. Tasked by the new Extravehicular Activity and Human Surface Mobility Program(EHP), a team of stakeholders from engineering and flight operations worked together to test the Exploration Extravehicular Mobility (xEMU) in the Neutral Buoyancy Lab(NBL) simulating the lunar environment. The NBL is a pool in which astronauts are typically trained to complete simulated International Space Station (ISS) EVA tasks in a neutral weigh-out. The overall focus for this test series was evaluating how well the NBL could be used as an effective simulated environment for Artemis lunar EVAs. New NBL support hardware was manufactured to support this test series and update the interfaces to be more representative of xEMU hardware such as a new NBL Portable Life Support System(PLSS)mock-up and umbilical, lights and cameras, and display and control unit (DCU).To simulate the 1/6th-gravity (1/6-g) environment, extra weights were added around the suit to create an accurate center of gravity representation. The Partial Gravity Weigh-out Stand (PGWS) predicted where and how much weight would be required for the 1/6th-G simulation and predicted the center of gravity placement. After the weigh-out attempt was completed, the suited participant would complete a set of directed tasks such as kneeling, object pick-up, and walking to evaluate the weigh-out. To create the lunar environment, sand, boulders, and ramps were added to the pool floor. If time allowed after weigh-out was determined acceptable, the flight operations team would direct the suited participants to complete simulated Artemis EVA tasks using flight-like tools and tool cart. The team also evaluated turning out the overhead lights in the NBL for a portion of some of the test runs and using a solar simulator to create amore realistic lunar south pole lighting environment. The test series completed one unmanned test and nine manned tests. With four of the tests, dual xEMU suited operations were completed with subjects in both the small and large xEMU sizes. Overall, the NBL was able to create an acceptable lunar landscape and ability to have two subjects work side by side in pressurized xEMUs which currently cannot be achieved in other test environments. Achieving a stable 1/6th-G lunar weigh-out and clear, consistent dual suit communications was a challenge for this series. Future work is planned to continue to improve this simulation environment.

spacesuit↗

Initial Testing of the Exploration Extravehicular Mobility Unit (xEMU) in Lunar Environment Simulation at the Neutral Buoyancy Lab (NBL) in 2022

Understanding how to effectively train for Extravehicular Activities (EVAs) for Artemis missions is critical. Tasked by the new Extravehicular Activity and Human Surface Mobility Program(EHP), a team of stakeholders from engineering and flight operations worked together to test the Exploration Extravehicular Mobility (xEMU) in the Neutral Buoyancy Lab(NBL) simulating the lunar environment. The NBL is a pool in which astronauts are typically trained to complete simulated International Space Station (ISS) EVA tasks in a neutral weigh-out. The overall focus for this test series was evaluating how well the NBL could be used as an effective simulated environment for Artemis lunar EVAs. New NBL support hardware was manufactured to support this test series and update the interfaces to be more representative of xEMU hardware such as a new NBL Portable Life Support System(PLSS)mock-up and umbilical, lights and cameras, and display and control unit (DCU).To simulate the 1/6th-gravity (1/6-g) environment, extra weights were added around the suit to create an accurate center of gravity representation. The Partial Gravity Weigh-out Stand (PGWS) predicted where and how much weight would be required for the 1/6th-G simulation and predicted the center of gravity placement. After the weigh-out attempt was completed, the suited participant would complete a set of directed tasks such as kneeling, object pick-up, and walking to evaluate the weigh-out. To create the lunar environment, sand, boulders, and ramps were added to the pool floor. If time allowed after weigh-out was determined acceptable, the flight operations team would direct the suited participants to complete simulated Artemis EVA tasks using flight-like tools and tool cart. The team also evaluated turning out the overhead lights in the NBL for a portion of some of the test runs and using a solar simulator to create amore realistic lunar south pole lighting environment. The test series completed one unmanned test and nine manned tests. With four of the tests, dual xEMU suited operations were completed with subjects in both the small and large xEMU sizes. Overall, the NBL was able to create an acceptable lunar landscape and ability to have two subjects work side by side in pressurized xEMUs which currently cannot be achieved in other test environments. Achieving a stable 1/6th-G lunar weigh-out and clear, consistent dual suit communications was a challenge for this series. Future work is planned to continue to improve this simulation environment.

spacesuit↗

EMSL Community Science Campaign Meeting: Critical Minerals and Materials - Rhizo Critical Campaign Breakout Session Report Summary

The “Critical Minerals Biogeochemistry in the Rhizosphere – Ultramafic Soils (Rhizo Critical)” campaign breakout (BO) session was organized to identify major knowledge gaps and fundamental research needs in rhizosphere microbiology and geochemistry that, if addressed, could transform our ability to recover critical minerals from ultramafic soil systems. We sought to identify significant challenges that must be surmounted in the pursuit of deeper science knowledge. Our ultimate goal is to understand this landscape well enough to identify and prioritize opportunities for EMSL to make the greatest impact with Environmental Transformations and Interactions (ETI) science area research campaigns focused on the biogeochemical processes controlling the behavior of critical minerals and materials in the rhizosphere. The increasing demand for critical materials and minerals (CMM) in the U.S. has heightened interest in low-grade ores with much attention on ultramafic soils, which contain valuable metals such as nickel (Ni), chromium (Cr), manganese, cobalt (Co), and copper (Lee et al., 2025; DOE CMM Report, 2023) used in advanced battery, magnet, wiring and wind turbines, and stainless steel technologies. Metal hyperaccumulating plants grown in ultramafic soils can extract economically valuable concentrations of CMMs through the process of phytomining. This technology has evolved from phytoremediation, which involves using plants to cleanse contaminated environments by removing, detoxifying, or stabilizing pollutants like metals and organic compounds. Hyperaccumulator plants are capable of storing metals in their living tissues at concentrations hundreds to thousands of times higher than those found in 'normal' plants. For instance, while the average concentration of Ni in the dry matter of plants growing in typical soils is usually less than 5 µg g?¹, Ni hyperaccumulation is defined by concentrations exceeding 1,000 µg g?¹ (Corzo Remigio et al., 2020; Reeves et al., 2018). Phytomining research has primarily focused on Ni (Rylott and van der Ent, 2025), for which the U.S. has very limited conventional mines in operation. Most soils typically contain Ni concentrations ranging from 7 to 50 mg kg-1, whereas serpentine soils exhibit significantly higher levels, with Ni content often ranging between 700 and 8,000 mg kg-1 (Sobczyk et al., 2017). While more than 500 plant species in over 50 different families have been identified as Ni hyperaccumulators (Kidd et al., 2018), Ni phytomining (and phytominng in general) remains largely untested because most studies are short-term, small-scale, and conducted under simplified or artificially enriched conditions, so they fail to capture the low metal concentrations, environmental variability, and management constraints that would be needed for a field-scale demonstration. Few hyperaccumulator species have been validated as true “metal crops,” and their biomass production, stress tolerance, and rooting characteristics are usually too poor to yield economically meaningful metal outputs. Critically, the basic mechanisms of metal uptake, transport, and sequestration, especially as shaped by belowground processes such as root exudation, rhizosphere chemistry, and root–microbe interactions that control metal mobility and bioavailability (Montreemuk et al., 2023; Kidd et al., 2018; Durand et al., 2023; Alford et al., 2010), are still only partially understood, and downstream metal recovery from biomass is rarely optimized. Because these limitations stem from gaps in fundamental knowledge rather than from a failure of the concept itself (Rylott and van der Ent, 2025; van der Ent et al., 2015), there is a strong need for basic science that dissects plant metal homeostasis, rhizosphere and microbial processes, and their integration with soil chemistry and process engineering to design more robust, scalable phytomining systems.

Ahkami, Amirhossein↗

Energetics of the nucleation and glide of disconnection modes in symmetric tilt grain boundaries

Grain boundaries (GBs) evolve by the nucleation and glide of disconnections, which are dislocations with a step character. In this work, motivated by recent success in predicting GB properties such as the shear coupling factor and mobility from the intrinsic properties of disconnections, we develop a systematic method to calculate the energy barriers for the nucleation and glide of individual disconnection modes under arbitrary driving forces and a quasi-2D setting. This method combines tools from bicrystallography to enumerate disconnection modes and the Nudged elastic band (NEB) method to calculate their energetics, yielding minimum energy paths and atomistic mechanisms for the nucleation and glide of each disconnection mode. We apply the method to accurately predict shear coupling factors of $[001]$ symmetric tilt grain boundaries in Cu. Particular attention is paid to the boundaries where the dislocation-based disconnection nucleation model produces incorrect nucleation barriers. We demonstrate that the method can accurately compute energy barriers and predict shear-coupling factors in the low-temperature regime. For certain disconnection modes in which the assumptions underlying our method do not hold, we report upper bounds on the energy barriers for disconnection nucleation and glide. In addition, the NEB trajectories reveal interesting phenomena such as the dissociation of a higher energy mode into lower energy modes, and in some cases, shear coupling being mediated by partial disconnections, wherein the GB structure temporarily changes to a metastable state before reverting back to its original structure. Graphical abstract

36 MATERIALS SCIENCE↗