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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

NSTXU Diagnostic Disruption Dynamic Loading Represented by Response Spectra

This article presents the results of transient dynamic simulations of loads due to disruption eddy currents on the NSTXU vacuum vessel. Dynamic loading at diagnostic mounting locations is expressed as response spectra derived from the time history results of the dynamic structural simulations of a variety of disruption scenarios. The disruption simulations draw on a history of the project assessments of worst case disruptions for specific components. Major efforts to assess disruption loading have included the vacuum vessel which is the major structural support for the machine, as well as the passive plates (PPs), high harmonic fast wave (HHFW) antenna, and centerstack casing. Each one of these efforts included transient electromagnetic simulations producing time-dependent eddy current Lorentz loads (and in some cases halo loads) which then were applied to time-dependent structural dynamic analyses intended to obtain the proper dynamic amplification factors. In some instances, the EM model and structural model were identical allowing direct transfer of EM forces to the structural model. In other cases, the EM and structural model were not identical and the vector potential (VP) transfer method was used. The results files from these analyses were available (or re-run) to post process in ANSYS Classic time history postprocessor. In conclusion, the ANSYS command is used to create response spectra from time history data at desired points on the vessel.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Neural chaos: A spectral stochastic neural operator

Building surrogate models for operators with uncertainty quantification capabilities is essential for many engineering applications where randomness–such as variability in material properties, boundary conditions, and initial conditions–is unavoidable. Polynomial Chaos Expansion (PCE) is widely recognized as a go-to method for constructing stochastic surrogates in both intrusive and non-intrusive ways, and it has recently been used in the context of operator learning. However, its application becomes challenging for complex or high-dimensional processes, as achieving accuracy requires higher-order polynomials, which can increase computational demand and/or the risk of overfitting. Furthermore, PCE requires specialized treatments to manage random variables that are not independent, and these treatments may be problem-dependent or may fail with increasing complexity. Here, in this work, we adopt the same formalism as the spectral expansion used in PCE; however, we replace the classical polynomial basis functions with neural network (NN) basis functions to leverage their expressivity. To achieve this, we propose an algorithm that identifies NN-parameterized basis functions in a purely data-driven manner, without any prior assumptions about the joint distribution of the random variables involved, whether independent or dependent, or about their marginal distributions. The proposed algorithm identifies each NN-parameterized basis function sequentially, ensuring they are orthogonal with respect to the data distribution. The basis functions are constructed directly on the joint stochastic variables without requiring a tensor product structure or assuming independence of the random variables. This approach may offer greater flexibility for complex stochastic models, while simplifying implementation compared to the tensor product structures typically used in PCE to handle random vectors. This is particularly advantageous given the current state of open-source packages, where building and training neural networks can be done with just a few lines of code and extensive community support. We demonstrate the effectiveness of the proposed scheme through several numerical examples of varying complexity and provide comparisons with classical PCE.

Polynomial chaos expansion↗
DOE OSTI2026

Cybersecurity Center for Offshore Wind Energy (Final Project Report)

This project establishes a Cybersecurity Center for Offshore Wind Energy with the objective of designing and operating a cyber-physical testbed for wind energy farms (WEFs) that enables comprehensive cybersecurity research. The testbed incorporates a Supervisory Control and Data Acquisition (SCADA) system connected to turbine models via industrial-grade programmable logic controllers (PLCs) and remote terminal units (RTUs). It supports side-channel data acquisition, implementation and analysis of various cyberattack scenarios, and development of attack detection, mitigation, and best-practice guidance tailored to wind energy systems. During the project, the team expanded the number and fidelity of mathematical turbine models (MTMs), integrated these models with SCADA infrastructure, and deployed a scaled physical turbine and associated sensors. High-resolution operational and side-channel data streams were collected and used to refine machine-learning (ML)-based attack detection systems and to extend the WindCRAFT framework to multi-turbine threat scenarios. The project demonstrated a realistic, scalable environment for evaluating cyber threats, validated attack detection approaches using enriched datasets, and identified new multi-turbine and inter-turbine communication attack vectors. The resulting testbed, models, and security mechanisms provide a foundation for ongoing R&D and deployment of cyber-resilient offshore wind energy systems.

17 WIND ENERGY↗
NASA NTRSDate not supplied

Celestial Mapping System and Digital Lunar Library Initiative

We are preparing to create an interactive, global 3D lunar environment with integrated dataset and AI/ML tools to provide unique value to mission planners, scientists and the entire lunar community. This lunar environment will be based on NASA Ames Celestial Mapping System (CMS) [1] and Digital Lunar Library (DLL) Initiative. CMS provides a 3D virtual Lunar Globe with extensive user friendly tool sets, that include high resolution terrain visualization, elevation profiles, measurement kits, slope analysis, path optimization, line of sight analysis, equipment planning and placement tools and many other functionalities [1]. It has a thick client with less overhead to access hardware resources. This allows features such as terrain profiling and distance calculations to be performed on the client and on the fly. The application is developed to provide situational and domain awareness on the Lunar surface, planning capabilities for equipment placements and traverse path optimization. As data becomes available, CMS has the capabilities to integrate data sets that change dynamically in real-time, which will be useful for monitoring satellites and remotely-sensed data on the Lunar surface. CMS supports importing synthetic features in a variety of 3D, 2D, vector and raster formats. In the future, these capabilities will be enhanced by incorporating AI/ML tools and a plug-in architecture to enable customization by the user groups. With the help of DLL we will be able to : 1) Amplify the value of lunar information with AI-powered data enhancements 2) Acquire and integrate lunar data with AI-assisted georectification and homogenization 3) Analyze lunar data with advanced 3D visualization, intelligent search-by-example 4) Apply lunar data insights to specific use cases with an open plug-in architecture. The CMS-DLL initiative will have several potential use cases for NASA and the lunar community in general, including subsurface lava tube visualization and analysis, soil analysis, in-situ lunar resource visualization and representation on 3D globe, and data analytics for utilization. REFERENCES: [1] https://celestial.arc.nasa.gov/

3D Globe↗
NASA NTRSDate not supplied

Utilization of Machine Learning Techniques for Managing the Tracking and Data Relay Satellite Constellation

National Aeronautics and Space Administration’s (NASA) Goddard Space Flight Center (GSFC) operates a constellation of ten geosynchronous Tracking and Data Relay Satellites (TDRS). The TDRS constellation consists of multiple geosynchronous communication relay satellites located around the equator so they can provide continual coverage of any mission in low earth orbit. The TDRS are located primarily in three oceanic regions around the earth. NASA’s White Sands Complex provides the ground communication support for TDRS located over the Atlantic and Pacific Oceans. Another TDRS ground station in Guam supports the TDRS over the Indian Ocean. With these satellites the TDRS network can provide continuous coverage of satellites in low-earth orbit. The NASA Space Network (SN) project office at GSFC manages the constellation of spacecraft. Major customers of the TDRS constellation include, but are not limited to, the International Space Station and the Hubble Space Telescope. The TDRS constellation has three generations of satellites and has been active for over 30 years providing reliable communication links between customer satellites and corresponding ground stations. However, one of the major concerns for TDRS, and in any space mission, is to ensure the health and safety of the spacecraft. Generally, engineers use telemetry data to monitor and analyze the performance and state of health of the spacecraft. Telemetry data contains hundreds of parameters that monitor each important component in the spacecraft, which can be utilized to recognize and characterize the behavior of the spacecraft. Each parameter contains considerable information to represent time-dependent properties of each spacecraft subsystem and component. During the entire life of a TDRS spacecraft, thousands of gigabytes of telemetry data are transmitted in real-time from the spacecraft to the ground station at the White Sands Complex in Las Cruces, New Mexico, and recorded as historical data sets for engineers to process and analyze the events that occurred on-orbit. These parameters contain the function of multiple spacecraft subsystems, such as the attitude control system (ACS), Thermal, Electrical Power Subsystem (EPS), etc. . The first and second generations have exceeded their required lifetime and NASA is keen to manage these spacecrafts carefully in order to maximize the remaining life using the spacecraft telemetry. The challenge is to know when the risk of losing a spacecraft in geosynchronous orbit exceeds the benefit of continued operations for customer support. In the TDRS fleet, the EPS is the most critical subsystem related to spacecraft operations. Failure of the EPS would strand a spacecraft in geosynchronous orbit. Since EPS provides power to the spacecraft, component failures ultimately lead to the inability to support the spacecraft loads and the communications payload. For instance, TDRS-8 has several anomalies in EPS including the Bus Voltage Limiter (BVL) shunt current, solar array loss of circuits, and failed battery cells. Any of these anomalies can cause critical issues to the spacecraft. Therefore, developing a system to analyze and perform early detection of a potential anomaly is an important issue in telemetry data analysis. In recent years, Telemetry Mining (TM) has been proposed to process telemetry data by using Data Mining (DM) techniques such as classification, clustering, regression and anomaly detection. Anomaly detection, also known as outlier detection, has been widely used in many data mining areas such as remote sensing, medical data processing and digital image processing. The goal of anomaly detection is to detect abnormal data, which contains a relatively low probability of occurrence among the entire data set. Early detection of anomalies is one of the most significant issues in managing the spacecraft configuration. If anomalies can be detected early enough, then the redundant resources can be used to extend the life of the operational spacecraft. We present an unsupervised anomaly detection method to process the EPS data extracted from TDRS-8. This is different from traditional analytical methods, which use telemetry data to illustrate behavior and physical meaning of each spacecraft component. TM connects multiple parameters as a vector and then conducts data analysis on this high dimension telemetry vector. This method is looking at the properties of a high dimensional vector that is able to consider the relationship between different parameters in the anomaly detection problem. This kind of method performs much better than the traditional limit checking method. In addition, we propose a new approach of real-time anomaly detection to process telemetry data in real-time, which can then be applied to spacecraft monitoring with high reliability, low cost and high accuracy.

Machine Learning (ML)↗
DOE OSTI2026

Accelerating catalytic advancements through the precision of high-throughput experiments & calculations

The growing demand for energy-efficient processes to support a sustainable future drives the need for research to rapidly explore chemical and material space through accelerated catalyst discovery initiatives. Recent breakthroughs in high-throughput experimental and computational methods are transforming the catalysis field, surpassing traditional approaches to manipulating variables in catalytic processes. Key advancements in innovation include the integration of machine learning for efficient catalyst screening, high-throughput experimentation, data-driven methodologies employing comprehensive databases, and in situ and in operando techniques for realistic observations. This progress has undoubtedly been intertwined with a collaborative framework across disciplines, reshaping catalyst discovery methods in both industry and academia. This Opinion article presents a multifaceted perspective from coauthors with expertise spanning various stages of the Technology Readiness Level spectrum, highlighting both opportunities and persistent challenges in integrating computational and experimental approaches in catalysis. These challenges span from obtaining high-quality experimental data, scaling simulations to industrially relevant materials and process conditions to navigating the complexity and predictive accuracy of computational models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

A Vehicle Management End-to-End Testing and Analysis Platform for Validation of Mission and Fault Management Algorithms to Reduce Risk for NASAs Space Launch System

The engineering development of the National Aeronautics and Space Administration's (NASA) new Space Launch System (SLS) requires cross discipline teams with extensive knowledge of launch vehicle subsystems, information theory, and autonomous algorithms dealing with all operations from pre-launch through on orbit operations. The nominal and off-nominal characteristics of SLS's elements and subsystems must be understood and matched with the autonomous algorithm monitoring and mitigation capabilities for accurate control and response to abnormal conditions throughout all vehicle mission flight phases, including precipitating safing actions and crew aborts. This presents a large and complex systems engineering challenge, which is being addressed in part by focusing on the specific subsystems involved in the handling of off-nominal mission and fault tolerance with response management. Using traditional model-based system and software engineering design principles from the Unified Modeling Language (UML) and Systems Modeling Language (SysML), the Mission and Fault Management (M&FM) algorithms for the vehicle are crafted and vetted in Integrated Development Teams (IDTs) composed of multiple development disciplines such as Systems Engineering (SE), Flight Software (FSW), Safety and Mission Assurance (S&MA) and the major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GNC), Thrust Vector Control (TVC), and liquid engines. These model-based algorithms and their development lifecycle from inception through FSW certification are an important focus of SLS's development effort to further ensure reliable detection and response to off-nominal vehicle states during all phases of vehicle operation from pre-launch through end of flight. To test and validate these M&FM algorithms a dedicated test-bed was developed for full Vehicle Management End-to-End Testing (VMET). For addressing fault management (FM) early in the development lifecycle for the SLS program, NASA formed the M&FM team as part of the Integrated Systems Health Management and Automation Branch under the Spacecraft Vehicle Systems Department at the Marshall Space Flight Center (MSFC). To support the development of the FM algorithms, the VMET developed by the M&FM team provides the ability to integrate the algorithms, perform test cases, and integrate vendor-supplied physics-based launch vehicle (LV) subsystem models. Additionally, the team has developed processes for implementing and validating the M&FM algorithms for concept validation and risk reduction. The flexibility of the VMET capabilities enables thorough testing of the M&FM algorithms by providing configurable suites of both nominal and off-nominal test cases to validate the developed algorithms utilizing actual subsystem models such as MPS, GNC, and others. One of the principal functions of VMET is to validate the M&FM algorithms and substantiate them with performance baselines for each of the target vehicle subsystems in an independent platform exterior to the flight software test and validation processes. In any software development process there is inherent risk in the interpretation and implementation of concepts from requirements and test cases into flight software compounded with potential human errors throughout the development and regression testing lifecycle. Risk reduction is addressed by the M&FM group but in particular by the Analysis Team working with other organizations such as S&MA, Structures and Environments, GNC, Orion, Crew Office, Flight Operations, and Ground Operations by assessing performance of the M&FM algorithms in terms of their ability to reduce Loss of Mission (LOM) and Loss of Crew (LOC) probabilities. In addition, through state machine and diagnostic modeling, analysis efforts investigate a broader suite of failure effects and associated detection and responses to be tested in VMET to ensure reliable failure detection, and confirm responses do not create additional risks or cause undesired states through interactive dynamic effects with other algorithms and systems. VMET further contributes to risk reduction by prototyping and exercising the M&FM algorithms early in their implementation and without any inherent hindrances such as meeting FSW processor scheduling constraints due to their target platform - the ARINC 6535-partitioned Operating System, resource limitations, and other factors related to integration with other subsystems not directly involved with M&FM such as telemetry packing and processing. The baseline plan for use of VMET encompasses testing the original M&FM algorithms coded in the same C++ language and state machine architectural concepts as that used by FSW. This enables the development of performance standards and test cases to characterize the M&FM algorithms and sets a benchmark from which to measure their effectiveness and performance in the exterior FSW development and test processes. This paper is outlined in a systematic fashion analogous to a lifecycle process flow for engineering development of algorithms into software and testing. Section I describes the NASA SLS M&FM context, presenting the current infrastructure, leading principles, methods, and participants. Section II defines the testing philosophy of the M&FM algorithms as related to VMET followed by section III, which presents the modeling methods of the algorithms to be tested and validated in VMET. Its details are then further presented in section IV followed by Section V presenting integration, test status, and state analysis. Finally, section VI addresses the summary and forward directions followed by the appendices presenting relevant information on terminology and documentation.

Trevino, Luis↗
NASA NTRS2016

Modeling in the State Flow Environment to Support Launch Vehicle Verification Testing for Mission and Fault Management Algorithms in the NASA Space Launch System

Analysis methods and testing processes are essential activities in the engineering development and verification of the National Aeronautics and Space Administration's (NASA) new Space Launch System (SLS). Central to mission success is reliable verification of the Mission and Fault Management (M&FM) algorithms for the SLS launch vehicle (LV) flight software. This is particularly difficult because M&FM algorithms integrate and operate LV subsystems, which consist of diverse forms of hardware and software themselves, with equally diverse integration from the engineering disciplines of LV subsystems. M&FM operation of SLS requires a changing mix of LV automation. During pre-launch the LV is primarily operated by the Kennedy Space Center (KSC) Ground Systems Development and Operations (GSDO) organization with some LV automation of time-critical functions, and much more autonomous LV operations during ascent that have crucial interactions with the Orion crew capsule, its astronauts, and with mission controllers at the Johnson Space Center. M&FM algorithms must perform all nominal mission commanding via the flight computer to control LV states from pre-launch through disposal and also address failure conditions by initiating autonomous or commanded aborts (crew capsule escape from the failing LV), redundancy management of failing subsystems and components, and safing actions to reduce or prevent threats to ground systems and crew. To address the criticality of the verification testing of these algorithms, the NASA M&FM team has utilized the State Flow environment6 (SFE) with its existing Vehicle Management End-to-End Testbed (VMET) platform which also hosts vendor-supplied physics-based LV subsystem models. The human-derived M&FM algorithms are designed and vetted in Integrated Development Teams composed of design and development disciplines such as Systems Engineering, Flight Software (FSW), Safety and Mission Assurance (S&MA) and major subsystems and vehicle elements such as Main Propulsion Systems (MPS), boosters, avionics, Guidance, Navigation, and Control (GN&C), Thrust Vector Control (TVC), liquid engines, and the astronaut crew office. Since the algorithms are realized using model-based engineering (MBE) methods from a hybrid of the Unified Modeling Language (UML) and Systems Modeling Language (SysML), SFE methods are a natural fit to provide an in depth analysis of the interactive behavior of these algorithms with the SLS LV subsystem models. For this, the M&FM algorithms and the SLS LV subsystem models are modeled using constructs provided by Matlab which also enables modeling of the accompanying interfaces providing greater flexibility for integrated testing and analysis, which helps forecast expected behavior in forward VMET integrated testing activities. In VMET, the M&FM algorithms are prototyped and implemented using the same C++ programming language and similar state machine architectural concepts used by the FSW group. Due to the interactive complexity of the algorithms, VMET testing thus far has verified all the individual M&FM subsystem algorithms with select subsystem vendor models but is steadily progressing to assessing the interactive behavior of these algorithms with LV subsystems, as represented by subsystem models. The novel SFE applications has proven to be useful for quick look analysis into early integrated system behavior and assessment of the M&FM algorithms with the modeled LV subsystems. This early MBE analysis generates vital insight into the integrated system behaviors, algorithm sensitivities, design issues, and has aided in the debugging of the M&FM algorithms well before full testing can begin in more expensive, higher fidelity but more arduous environments such as VMET, FSW testing, and the Systems Integration Lab7 (SIL). SFE has exhibited both expected and unexpected behaviors in nominal and off nominal test cases prior to full VMET testing. In many findings, these behavioral characteristics were used to correct the M&FM algorithms, enable better test coverage, and develop more effective test cases for each of the LV subsystems. This has improved the fidelity of testing and planning for the next generation of M&FM algorithms as the SLS program evolves from non-crewed to crewed flight, impacting subsystem configurations and the M&FM algorithms that control them. SFE analysis has improved robustness and reliability of the M&FM algorithms by revealing implementation errors and documentation inconsistencies. It is also improving planning efficiency for future VMET testing of the M&FM algorithms hosted in the LV flight computers, further reducing risk for the SLS launch infrastructure, the SLS LV, and most importantly the crew.

Trevino, Luis↗
NASA NTRS2010

Preliminary Design of the Guidance, Navigation, and Control System of the Altair Lunar Lander

Guidance, Navigation, and Control (GN&C) is the measurement and control of spacecraft position, velocity, and attitude in support of mission objectives. This paper provides an overview of a preliminary design of the GN&C system of the Lunar Lander Altair. Key functions performed by the GN&C system in various mission phases will first be described. A set of placeholder GN&C sensors that is needed to support these functions is next described. To meet Crew safety requirements, there must be high degrees of redundancy in the selected sensor configuration. Two sets of thrusters, one on the Ascent Module (AM) and the other on the Descent Module (DM), will be used by the GN&C system. The DM thrusters will be used, among other purposes, to perform course correction burns during the Trans-lunar Coast. The AM thrusters will be used, among other purposes, to perform precise angular and translational controls of the ascent module in order to dock the ascent module with Orion. Navigation is the process of measurement and control of the spacecraft's "state" (both the position and velocity vectors of the spacecraft). Tracking data from the Earth-Based Ground System (tracking antennas) as well as data from onboard optical sensors will be used to estimate the vehicle state. A driving navigation requirement is to land Altair on the Moon with a landing accuracy that is better than 1 km (radial 95%). Preliminary performance of the Altair GN&C design, relative to this and other navigation requirements, will be given. Guidance is the onboard process that uses the estimated state vector, crew inputs, and pre-computed reference trajectories to guide both the rotational and the translational motions of the spacecraft during powered flight phases. Design objectives of reference trajectories for various mission phases vary. For example, the reference trajectory for the descent "approach" phase (the last 3-4 minutes before touchdown) will sacrifice fuel utilization efficiency in order to provide landing site visibility for both the crew and the terrain hazard detection sensor system. One output of Guidance is the steering angle commands sent to the 2 degree-of-freedom (dof) gimbal actuation system of the descent engine. The engine gimbal actuation system is controlled by a Thrust Vector Control algorithm that is designed taking into account the large quantities of sloshing liquids in tanks mounted on Altair. In this early design phase of Altair, the GN&C system is described only briefly in this paper and the emphasis is on the GN&C architecture (that is still evolving). Multiple companion papers will provide details that are related to navigation, optical navigation, guidance, fuel sloshing, rendezvous and docking, machine-pilot interactions, and others. The similarities and differences of GN&C designs for Lunar and Mars landers are briefly compared.

Lee, Allan Y.↗
DOE OSTI2024

NbZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

36 MATERIALS SCIENCE↗
DOE OSTI2024

TaZr_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ta and Zr. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name "case-N" where N ranges between 11 and 80, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system FILES contained in each subdirectory with name "case-N" where N ranges between 1 and 10 and between 81 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. {ID}.POSCAR: input file that defines the atomic structure of a system at the beginning of ID execution of geometry optimization with PREC=LOW 4. {ID}.CONTCAR: output file that provides the atomic positions and cell parameters at the end of ID execution of geometry optimization with PREC=LOW in the INCAR file 5. {ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of geometry optimization that has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.{ID}.out: file with diagnostic information about the execution of the ID execution of the geometry optimization with precision variable set to PREC=Low in the INCAR file 7. N{ID}.POSCAR: input file that defines the atomic structure of a system after the geometry optimization run at low precision. This represents the input for the ID execution of the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. N{ID}.CONTCAR: output file that provides the atomic positions and cell parameters after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 9. N{ID}.OUTCAR: output file that contains detailed information about the progress of a calculation after the ID execution of the geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.{ID}.out: file with diagnostic information about the ID execution of geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. 13. CHGCAR: contains the charge density data of a system. This data is crucial for analyzing electronic structures, calculating electrostatic potential, and studying the distribution of charge in a crystal or molecular system This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. & Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. & Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15–50 (1996) (4) Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)

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