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At least 451 records · Page 25

An Ab Initio -Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations

Here, we present a classical interatomic force field, silica-DDEC, to describe the interactions of amorphous and crystalline silica surfaces, parametrized using density functional theory-based charges. Charge schemes for silica surfaces were developed using the density-derived electrostatic and chemical (DDEC) method, which reproduces atomic charges of the periodic models as well as the electrostatic potential away from the atom sites. Lennard–Jones parameters were determined by requiring the correct description of (i) the amorphous silica density, coordination defects, and local coordination geometry, relative to experimental measurements, and (ii) water-silica interatomic distances compared with ab initio results. Deprotonated surface silanol sites are also described within the model based on DDEC charges. The result is a general electronic structure-derived model for describing fully flexible amorphous and crystalline silica surfaces and interactions of liquids with silica surfaces of varying structure and protonation state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Manufacturing of Complex Silicon–Carbon Structures: Exploring Si x C y Materials

This paper reports on the manufacturing of complex three-dimensional Si/C structures via a chemical vapor deposition method. The structure and properties of the grown materials were characterized using various techniques including scanning electron microscopy, aberration-corrected transmission electron microscopy, confocal Raman spectroscopy, and X-ray photoelectron spectroscopy. The spectroscopy results revealed that the grown materials were composed of micro/nanostructures with various compositions and dimensions. These included two-dimensional silicon carbide (SiC), cubic silicon, and various SiC polytypes. The coexistence of these phases at the nano-level and their interfaces can benefit several Si/C-based applications ranging from ceramics and structural applications to power electronics, aerospace, and high-temperature applications. With an average density of 7 mg/cm 3 , the grown materials can be considered ultralightweight, as they are three orders of magnitude lighter than bulk Si/C materials. This study aims to impact how ceramic materials are manufactured, which may lead to the design of new carbide materials or Si/C-based lightweight structures with additional functionalities and desired properties.

36 MATERIALS SCIENCE↗

Testing and Performance Analysis of the Multichannel Error Correction Code Decoder

This report provides the test results and performance analysis of the multichannel error correction code decoder (MED) system for a regenerative satellite with asynchronous, frequency-division multiple access (FDMA) uplink channels. It discusses the system performance relative to various critical parameters: the coding length, data pattern, unique word value, unique word threshold, and adjacent-channel interference. Testing was performed under laboratory conditions and used a computer control interface with specifically developed control software to vary these parameters. Needed technologies - the high-speed Bose Chaudhuri-Hocquenghem (BCH) codec from Harris Corporation and the TRW multichannel demultiplexer/demodulator (MCDD) - were fully integrated into the mesh very small aperture terminal (VSAT) onboard processing architecture and were demonstrated.

Soni, Nitin J.↗

MSLICE Science Activity Planner for the Mars Science Laboratory Mission

MSLICE (Mars Science Laboratory InterfaCE) is the tool used by scientists and engineers on the Mars Science Laboratory rover mission to visualize the data returned by the rover and collaboratively plan its activities. It enables users to efficiently and effectively search all mission data to find applicable products (e.g., images, targets, activity plans, sequences, etc.), view and plan the traverse of the rover in HiRISE (High Resolution Imaging Science Experiment) images, visualize data acquired by the rover, and develop, model, and validate the activities the rover will perform. MSLICE enables users to securely contribute to the mission s activity planning process from their home institutions using off-the-shelf laptop computers. This software has made use of several plug-ins (software components) developed for previous missions [e.g., Mars Exploration Rover (MER), Phoenix Mars Lander (PHX)] and other technology tasks. It has a simple, intuitive, and powerful search capability. For any given mission, there is a huge amount of data and associated metadata that is generated. To help users sort through this information, MSLICE s search interface is provided in a similar fashion as major Internet search engines. With regard to the HiRISE visualization of the rover s traverse, this view is a map of the mission that allows scientists to easily gauge where the rover has been and where it is likely to go. The map also provides the ability to correct or adjust the known position of the rover through the overlaying of images acquired from the rover on top of the HiRISE image. A user can then correct the rover s position by collocating the visible features in the overlays with the same features in the underlying HiRISE image. MSLICE users can also rapidly search all mission data for images that contain a point specified by the user in another image or panoramic mosaic. MSLICE allows the creation of targets, which provides a way for scientists to collaboratively name features on the surface of Mars. These targets can also be used to convey instrument-pointing information to the activity plan. The software allows users to develop a plan of what they would like the rover to accomplish for a given time period. When developing the plan, the user can input constraints between activities or groups of activities. MSLICE will enforce said constraints and ensure that all mission flight rules are satisfied.

Powell, Mark W.↗

Method and System for Dynamic Automated Corrections to Weather Avoidance Routes for Aircraft in En Route Airspace

A dynamic weather route system automatically analyzes routes for in-flight aircraft flying in convective weather regions and attempts to find more time and fuel efficient reroutes around current and predicted weather cells. The dynamic weather route system continuously analyzes all flights and provides reroute advisories that are dynamically updated in real time while the aircraft are in flight. The dynamic weather route system includes a graphical user interface that allows users to visualize, evaluate, modify if necessary, and implement proposed reroutes.

McNally, B. David↗

The OpenSE Cookbook: A Practical, Recipe Based Collection of Patterns, Procedures, and Best Practices for Executable Systems Engineering for the Thirty Meter Telescope

The OpenSE Cookbook is an open-sourced collection of patterns, procedures, and best practices targeted for systems engineers who seek guidance on applying model-based and executable systems engineering (MBSE) using SysML. Its content has emerged from the system level modeling effort on the European Framework Program 6 (FP6) and the Thirty Meter Telescope (TMT). The TMT MBSE approach applied the Executable Systems Engineering Method (ESEM) and the open-source Engineering Environment (OpenMBEE) to specify, analyze, and verify requirements of TMT’s Alignment and Phasing System (APS) and the Narrow Field Infrared Adaptive Optics System (NFIRAOS). In these applications, implicit dependencies are made explicit in a formal model through the use of ESEM, OpenMBEE, and SysML modeling constructs. The value proposition for applying this MBSE approach was to establish precise requirements and fine-grained traceability to system designs, and to verify key requirements beginning early in development. The integration of ESEM and the OpenMBEE tooling infrastructure (providing linked-data and web-operability) is a significant added value for the MBSE approach. The APS is responsible for the overall pre-adaptive optics wavefront quality, using starlight to measure wavefront errors and align the TMT optics. In the formally integrated and executable SysML model, simulations are performed to analyze the impact of changed requirements and verify specified constraints for various operational scenarios. The APS team used several modeling patterns to capture information such as the requirements, the operational scenarios, involved subsystems and their interaction points, the estimated or required time durations, and the mass and power consumption. Adaptive optics systems are designed to sense real-time atmospheric turbulence and correct the telescope’s optical beam to remove its effect. The system model for the adaptive optics operational modes was developed to capture sequence behaviors and operational scenarios to run Monte-Carlo simulations for verifying acquisition time, observing efficiency, and operational behavior requirements. The model is particularly useful for investigating the effect of parallelization, identifying interface issues, and re-ordering sequence acquisition tasks. A former version of the Cookbook (which is now updated to MBSE challenges, goals, and lessons learned) included modeling guidelines and conventions for all system aspects, hierarchy levels, and views, which were developed during for the Active Phasing Experiment (APE), an opto-mechatronical system technology demonstrator for the Extremely Large Telescope (ELT). The Cookbook utilizes the above mentioned system models as real-world case-studies to demonstrate and document the applications of the recipes, providing also instructional examples and addressing the available tooling support. The Cookbook is accompanied by a number of SysML models and aodel libraries which facilitate model authoring and maintenance. The Cookbook covers the different aspects of Systems Engineering such as management of Requirements, Design (behavior and structure), Interfaces, Interdisciplinary Integration, Analysis, Trade Studies, and Technical Resources. This paper presents the background, motivation, architecture, and highlights some key content of the Cookbook. For example, interface management, error budget management, requirements verification, Monte Carlo driven analysis, and timing analysis of operational scenarios. The paper discusses how the capabilities of OpenMBEE contributed significantly to the adoption of executable systems engineering.

Brower, Eric↗

Using Natural Language to Enhance Mission Effectiveness

The availability of highly capable, yet relatively cheap, unmanned aerial vehicles (UAVs) is opening up new areas of use for hobbyists and for professional-related activities. The driving function of this research is allowing a non-UAV pilot, an operator, to define and manage a mission. This paper describes the preliminary usability measures of an interface that allows an operator to define the mission using speech to make inputs. An experiment was conducted to begin to enumerate the efficacy and user acceptance of using voice commands to define a multi-UAV mission and to provide high-level vehicle control commands such as "takeoff." The primary independent variable was input type - voice or mouse. The primary dependent variables consisted of the correctness of the mission parameter inputs and the time needed to make all inputs. Other dependent variables included NASA-TLX workload ratings and subjective ratings on a final questionnaire. The experiment required each subject to fill in an online form that contained comparable required information that would be needed for a package dispatcher to deliver packages. For each run, subjects typed in a simple numeric code for the package code. They then defined the initial starting position, the delivery location, and the return location using either pull-down menus or voice input. Voice input was accomplished using CMU Sphinx4-5prealpha for speech recognition. They then inputted the length of the package. These were the option fields. The subject had the system "Calculate Trajectory" and then "Takeoff" once the trajectory was calculated. Later, the subject used "Land" to finish the run. After the voice and mouse input blocked runs, subjects completed a NASA-TLX. At the conclusion of all runs, subjects completed a questionnaire asking them about their experience in inputting the mission parameters, and starting and stopping the mission using mouse and voice input. In general, the usability of voice commands is acceptable. With a relatively well-defined and simple vocabulary, the operator can input the vast majority of the mission parameters using simple, intuitive voice commands. However, voice input may be more applicable to initial mission specification rather than for critical commands such as the need to land immediately due to time and feedback constraints. It would also be convenient to retrieve relevant mission information using voice input. Therefore, further on-going research is looking at using intent from operator utterances to provide the relevant mission information to the operator. The information displayed will be inferred from the operator's utterances just before key phrases are spoken. Linguistic analysis of the context of verbal communication provides insight into the intended meaning of commonly heard phrases such as "What's it doing now?" Analyzing the semantic sphere surrounding these common phrases enables us to predict the operator's intent and supply the operator's desired information to the interface. This paper also describes preliminary investigations into the generation of the semantic space of UAV operation and the success at providing information to the interface based on the operator's utterances.

Trujillo, Anna C.↗

A quadrant-CCD star tracker

The characteristics of a quadrant-CCD designed for pointing and tracking are discussed with reference to its use in an adaptive optics program. The quadrant-CCD is used to correct stellar image motion proceeding from atmospheric turbulence by means of a system in which a sensor measures the image offset and sends data to a high-speed tip/tilt mirror. The design and control of the device are detailed, including four 100-micron-square pixels, the quadrant architecture, controller electronics, and data acquisition computer and interface. The transfer function is set forth in the x and y directions, and transfer curves are shown. A laboratory simulation of random image motion was conducted to evaluate the performance of the quadrant-CCD as an image motion sensor, and the experimental results are presented. The suitability of the quadrant-CCD for space-based pointing and tracking uses is demonstrated by this test and two earlier theoretical studies. Some future developments which improve performance capabilities are mentioned.

Clampin, M.↗

ASSIST internals reference manual

The Abstract Semi-Markov Specification Interface to the SURE Tool (ASSIST) program was developed at NASA LaRC in order to analyze the reliability of virtually any fault-tolerant system. A user manual was developed to detail its use. Certain technical specifics are of no concern to the end user, yet are of importance to those who must maintain and/or verify the correctness of the tool. This document takes a detailed look into these technical issues.

Johnson, Sally C.↗

Model Checking A Self-Stabilizing Synchronization Protocol for Arbitrary Digraphs

This report presents the mechanical verification of a self-stabilizing distributed clock synchronization protocol for arbitrary digraphs in the absence of faults. This protocol does not rely on assumptions about the initial state of the system, other than the presence of at least one node, and no central clock or a centrally generated signal, pulse, or message is used. The system under study is an arbitrary, non-partitioned digraph ranging from fully connected to 1-connected networks of nodes while allowing for differences in the network elements. Nodes are anonymous, i.e., they do not have unique identities. There is no theoretical limit on the maximum number of participating nodes. The only constraint on the behavior of the node is that the interactions with other nodes are restricted to defined links and interfaces. This protocol deterministically converges within a time bound that is a linear function of the self-stabilization period. A bounded model of the protocol is verified using the Symbolic Model Verifier (SMV) for a subset of digraphs. Modeling challenges of the protocol and the system are addressed. The model checking effort is focused on verifying correctness of the bounded model of the protocol as well as confirmation of claims of determinism and linear convergence with respect to the self-stabilization period.

Malekpour, Mahyar R.↗

Design and performance of AI agents interfacing with an atomic layer deposition tool

In this work, we introduce the design of an atomic layer deposition (ALD) reactor augmented with an AI interface for autonomous materials synthesis. Our modular design encapsulates the particularities of the hardware behind a Python interface that communicates with the ALD control software via transmission control protocol. This interface is compatible with model context protocol interfaces used in agentic frameworks. We have integrated our tool with a simple AI agent that leverages a large language model to transform user-supplied queries into ALD processes that are then run in our reactor. Our approach uses a JavaScript object notation schema to encode ALD processes. Our experimental results show that the AI interface does not impose a significant overhead to our control software, at least within our fastest 10 ms scale. We also carried out a detailed evaluation of the agent performance using leading models in two classes of tasks: basic instruction and process discovery tasks, where the agent is presented with a target material and needs to identify the correct ALD process compatible with the reactor configuration. Despite the simplicity of our agent design, we observed that most of the advanced models excelled at the instruction tasks. However, only recent models, such as o1, o3, GPT-5, and Claude Opus 4, performed well in process discovery tasks. We also observed significant variability in the response for the hardest challenges. While the results obtained are promising, we identify areas where AI research could improve the performance of agents for ALD.

47 OTHER INSTRUMENTATION↗

The P-POD Project

The programmable pilot oriented display (P-POD), a multiprocessor based flight information processing and display unit, is discussed. Communication protocols between the three Z-80 processors inside P-POD are reviewed. The interface between the video processor, P2, and the main processor, P1, was tested. Hardware and software were revised. Data flow between P1 and P2 is illustrated. While running diagnostic routines to exercise the P1/P2 interface at maximum speed an intermittent failure was observed. A check of possible noise sources or race conditions in the hardware did not reveal the source of this failure. Possible software timing problems were also fully investigated. To eliminate the effects of this type of failure a performance monitor routine was used to detect these occasional failures and correct them. The data transmission cycle between P1/P2 is either allowed to continue normal operation or is re-initialized and restarted when an error is detected.

Littlefield, J. A.↗

A case study for the real-time experimental evaluation of the VIPER microprocessor

An experiment to evaluate the applicability of the Verifiable Integrated Processor for Enhanced Reliability (VIPER) microprocessor to real time control is described. The VIPER microprocessor was invented by the Royal Signals and Radar Establishment (RSRE), U.K., and is an example of the use of formal mathematical methods for developing electronic digital systems with a high degree of assurance on the system design and implementation correctness. The experiment consisted of selecting a control law, writing the control law algorithm for the VIPER processor, and providing real time, dynamic inputs into the processor and monitoring the outputs. The control law selected and coded for the VIPER processor was the yaw damper function of an automatic landing program for a 737 aircraft. The mechanisms for interfacing the VIPER Single Board Computer to the VAX host are described. Results include run time experiences, performance evaluation, and comparison of VIPER and FORTRAN yaw damper algorithm output for accuracy estimation.

Carreno, Victor A.↗

SNW 2000 Proceedings. Oxide Thickness Variation Induced Threshold Voltage Fluctuations in Decanano MOSFETs: a 3D Density Gradient Simulation Study

We use the density gradient (DG) simulation approach to study, in 3D, the effect of local oxide thickness fluctuations on the threshold voltage of decanano MOSFETs in a statistical manner. A description of the reconstruction procedure for the random 2D surfaces representing the 'atomistic' Si-SiO2 interface variations is presented. The procedure is based on power spectrum synthesis in the Fourier domain and can include either Gaussian or exponential spectra. The simulations show that threshold voltage variations induced by oxide thickness fluctuation become significant when the gate length of the devices become comparable to the correlation length of the fluctuations. The extent of quantum corrections in the simulations with respect to the classical case and the dependence of threshold variations on the oxide thickness are examined.

Asenov, Asen↗

The Utilization Profiles of the CCSDS Unified Space Link Protocol (USLP)

The purpose of this paper is to identify the utilization profiles for interfacing the Data Protocol Sublayer using the Unified Space Link Protocols (USLP) (reference 1) with the space link coding procedures as specified in the CCSDS Coding & Synchronization Blue Books (references 2 through 5), used in both telecommand and telemetry applications. This paper describes how the USLP Protocol utilizes the coding and synchronization sublayer to support: a. Direct to Earth (DTE) telemetry links for engineering and science data b. Direct to Earth (DTE) telemetry links for very high rate science data c. Direct from Earth (DFE) command, sequencing and flight software loads d. Space to Space Links (Proximity) utilized by orbiters for data exchange to/from surface bound assets. The CCSDS has divided the functions of the Data Link Layer into two sublayers: the Data Link Protocol Sublayer (DLP-SL) and the Coding and Synchronization Sublayer (CS-SL). The Data Link Protocol Sublayer (DLP-SL) interfaces to the users, accepting the data that is to be transported, on the sending side of the link, and delivering that data on the receiving end. The Transfer Frame is the data unit that is transferred across the Data Link Protocol Sublayer and the Coding and Synchronization Sublayer boundary. The Coding and Synchronization Sublayer (CS-SL) provides the encoding, randomization, and frame synchronization functions that prepares the USLP Transfer Frame for transport across the space link. The CS-SL is divided into 2 processes: 1) The Frame Interface Processes (FIP) performs the interface functions required to prepare the data for delivery to the Coding/Decoding Process (CDP). This process includes prepending a Frame Start Marker to the provided frame, when management has designated that the frame is not to be aligned to the codeblock or when there is no block code used. 2) The Coding/Decoding Process (CDP) performs the forward error correction processes that are used to optimize the performance of the link and minimize the error rate. The CDP creates the symbol stream that is delivered to the Physical Layer. The transfer of the USLP transfer frames across different types of space links is the focus of this paper. The Protocol Data Unit (PDU) that is passed in both directions between the Data Link Protocol Sublayer (DLP-SL) and Coding and Synchronization Sublayer (CS-SL) is the transfer frame. The USLP frame structure provides flexibility that can be constrained by the functions utilized within the CS-SL that prepare the transfer frame for transit. For example, the USLP transfer frame contains a length field that enables the frame to be of variable length but CS-SL under certain conditions may constrain the frame to be fixed in length. This paper describes 5 operational modes available for use by the Data Link Layer to provide data exchange across the USLP space link. These modes are different because different operational requirements apply to vastly different types of space links and thus the communications implementation requirements differ. The environmental issues include the power or energy available, the distance between the end points of the link, the complexity of the equipment available at those end points, the atmospheric conditions and radiometric frequency selection. The CS-SL utilizes different forward error correcting codes supported by specific operational modes to configure the data for transit. This paper describes all of the operational modes in a series of data models which decompose the functionality between the Data Link Protocol Sublayer and the Coding and Synchronization sublayer. The operational modes described are: 1. Uncoded Mode: has been used for short links that contain significant available power to provide an acceptable frame error rate. The frames in this mode can be variable in length and typically use an error detection algorithm (i.e., CRC) to determine if there are errors in the received frame. 2. Convolutional Only Mode: is currently the prime forward error correction coding used for the proximity links. The frames in this mode can be variable in length and typically use an error detection algorithm (i.e., CRC) to determine if there are errors in the received frame. 3. Variable Length Frame Aligned to Variable Length Codeblock (TC): is used for Direct from Earth links were power levels are high and the simple, least complex code i.e., the BCH code is used. This mode has been in use since the early 1970s. The BCH code is a short code and the decoder is easy to implement. 4. Fixed Length Frame Aligned to Fixed Length Codeblock (AOS/TM): was introduced when the concatenated Convolutional and Reed-Solomon Code was formulated to provide significant reduction in link data error rate and the ability to determine if there was an error in the decoded codeblock. The frame is aligned to the codeblock so that there is a one to one relationship of frame errors to codeblock errors without additional error detection coding being added. This mode requires the protocol frames to be the exact size of the message portion of the codeblock. 5. Frames Unaligned to Fixed Length Codeblocks (Currently used for very high rates and space to space links): This mode is currently used for missions that have a very high data rate that can be controlled adaptively as the environment changes and as the next generation operating mode for the proximity link. This mode from a coded data stream point of view is exactly like that described in 4. above, except that the frame need not be aligned to the codeblock. There is no requirement on frame length when using this mode. Thus when using USLP it can be used to support links that require short or long frames. There is also no mandatory requirement that frames cannot be separated by idle data reducing the tight data rate connection requirements between the data link protocol sublayer and the coding & synchronization sublayer. In conclusion, how these operational modes can be put to use in mission operational scenarios is described for Direct from Earth links (DFE), Direct to Earth links (DTE), and Proximity links.

Greenberg, E.↗

A Cost Effective System Design Approach for Critical Space Systems

NASA-JSC required an avionics platform capable of serving a wide range of applications in a cost-effective manner. In part, making the avionics platform cost effective means adhering to open standards and supporting the integration of COTS products with custom products. Inherently, operation in space requires low power, mass, and volume while retaining high performance, reconfigurability, scalability, and upgradability. The Universal Mini-Controller project is based on a modified PC/104-Plus architecture while maintaining full compatibility with standard COTS PC/104 products. The architecture consists of a library of building block modules, which can be mixed and matched to meet a specific application. A set of NASA developed core building blocks, processor card, analog input/output card, and a Mil-Std-1553 card, have been constructed to meet critical functions and unique interfaces. The design for the processor card is based on the PowerPC architecture. This architecture provides an excellent balance between power consumption and performance, and has an upgrade path to the forthcoming radiation hardened PowerPC processor. The processor card, which makes extensive use of surface mount technology, has a 166 MHz PowerPC 603e processor, 32 Mbytes of error detected and corrected RAM, 8 Mbytes of Flash, and I Mbytes of EPROM, on a single PC/104-Plus card. Similar densities have been achieved with the quad channel Mil-Std-1553 card and the analog input/output cards. The power management built into the processor and its peripheral chip allows the power and performance of the system to be adjusted to meet the requirements of the application, allowing another dimension to the flexibility of the Universal Mini-Controller. Unique mechanical packaging allows the Universal Mini-Controller to accommodate standard COTS and custom oversized PC/104-Plus cards. This mechanical packaging also provides thermal management via conductive cooling of COTS boards, which are typically designed for convection cooling methods.

Abbott, Larry Wayne↗

2SXPS: An Improved and Expanded Swift X-Ray Telescope Point-source Catalog

We present the 2SXPS (Swift-XRT Point Source) catalog, containing 206,335 point sources detected by the Swift X-ray Telescope (XRT) in the 0.3–10 keV energy range. This catalog represents a significant improvement over 1SXPS, with double the sky coverage (now 3790 deg2), and several significant developments in source detection and classification. In particular, we present for the first time techniques to model the effect of stray light—significantly reducing the number of spurious sources detected. These techniques will be very important for future, large effective area X-ray missions, such as the forthcoming Athena X-ray observatory. We also present a new model of the XRT point-spread function and a method for correctly localizing and characterizing piled-up sources. We provide light curves—in four energy bands, two hardness ratios, and two binning timescales—for every source, and from these deduce that over 80,000 of the sources in 2SXPS are variable in at least one band or hardness ratio. The catalog data can be queried or downloaded via a web interface at https://www.swift.ac.uk/2SXPS, via HEASARC, or in Vizier (IX/58).

Catalogs↗

Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li 7 La 3 Zr 2 O 12 solid electrolytes

Batteries based on solid-state electrolytes, including Li 7 La 3 Zr 2 O 12 (LLZO), promise improved safety and increased energy density; however, atomic disorder at grain boundaries and phase boundaries can severely deteriorate their performance. Machine-learning (ML) interatomic potentials offer a uniquely compelling solution for simulating chemical processes, rare events, and phase transitions associated with these complex interfaces by mixing high scalability with quantum-level accuracy, provided that they can be trained to properly address atomic disorder. To this end, we report the construction and validation of an ML potential that is specifically designed to simulate crystalline, disordered, and amorphous LLZO systems across a wide range of conditions. The ML model is based on a neural network algorithm and is trained using ab initio data. Performance tests prove that the developed ML potential can predict accurate structural and vibrational characteristics, elastic properties, and Li diffusivity of LLZO comparable to ab initio simulations. As a demonstration of its applicability to larger systems, we show that the potential can correctly capture grain boundary effects on diffusivity, as well as the thermal transition behavior of LLZO. Here these examples show that the ML potential enables simulations of transitions between well-defined and disordered structures with quantum-level accuracy at speeds thousands of times faster than ab initio methods.

25 ENERGY STORAGE↗