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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Rendezvous strategy impacts on CTV avionics design, system reliability requirements, and available collision avoidance maneuvers

Rockwell International is conducting an ongoing program to develop avionics architectures that provide high intrinsic value while meeting all mission objectives. Studies are being conducted to determine alternative configurations that have low life-cycle cost and minimum development risk, and that minimize launch delays while providing the reliability level to assure a successful mission. This effort is based on four decades of providing ballistic missile avionics to the United States Air Force and has focused on the requirements of the NASA Cargo Transfer Vehicle (CTV) program in 1991. During the development of architectural concepts it became apparent that rendezvous strategy issues have an impact on the architecture of the avionics system. This is in addition to the expected impact on propulsion and electrical power duration, flight profiles, and trajectory during approach.

Donovan, William J.↗
NASA NTRS2003

Adaptive Nulling: A New Enabling Technology for Interferometric Exoplanet

Deep, stable nulling of starlight requires careful control of the amplitudes and phases of the beams that are being combined. The detection of earth-like planets using the interferometer architectures currently being considered for the Terrestrial Planet Finder mission require that the E-field amplitudes are balanced at the level of approx. 0.1%, and the phases are controlled at the level of 1 mrad (corresponding to approx.1.5 nm for a wavelength of 10 microns). These conditions must be met simultaneously at all wavelengths across the science band, and for both polarization states, imposing unrealistic tolerances on the symmetry between the optical beamtrains. We introduce the concept of a compensator that is inserted into the beamtrain, which can adaptively correct for the mismatches across the spectrum, enabling deep nulls with realistic, imperfect optics. The design presented uses a deformable mirror to adjust the amplitude and phase of each beam as an arbitrary function of wavelength and polarization. A proof-of-concept experiment will be conducted at visible/near-IR wavelengths, followed by a system operating in the Mid-IR band.

planet detection↗
DOE OSTI2022

Conceptual core design of the molten metal fueled microreactor with self-regulating capability

The microreactor concept has received significant attention in the United States for its lower capital investment, siting flexibility and high mobility. A microreactor aims to provide reliable electricity in remote communities, mining areas, or isolated islands, which will save the high fuel transportation cost. Thus, minimizing the staff level for operating and maintaining a microreactor is desirable. The objective of the study is to design a self-regulated Molten Metal fueled microReactor core (MMR) and to demonstrate the self-regulating capability of the MMR core. The control of the reactor is solely relying on reactivity feedbacks from fuel temperature perturbation. Molten UMn (liquid form at the temperature over 720°C) was utilized as the fuel material in MMR due to the larger thermal expansion coefficient compared to the conventional solid fuel. The MMR core has a fast neutron spectrum, which corresponds to a small burnup reactivity swing. The core design parameters were selected based on DAKOTA, REBUS, and ANLHTP calculations. The MMR is designed to run for 10 years at a power level of 15 MWth. Furthermore, no refueling is needed during the reactor lifetime. The system dynamic analyses were performed, and it was found that the reactor can be self-regulating within a temperature range of 800 ± 80°C for a loss of heat sink transient.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Digitalization Guiding Principles and Method for Nuclear Industry Work Processes

The commercial U.S. light-water reactor fleet has been operating at historical efficiency, reliability, and safety over the last decade. Nuclear power has the highest capacity factor of any other power generation technology while also serving as the largest baseload source for carbon-free energy. Despite this remarkable achievement, continued operations for many plants are threatened due to fierce electricity market competition and rising operations and maintenance costs of which continued maintenance of obsolete analog equipment is a contributor. The digital age and associated technologies are where the future lies in process control, and nuclear has yet to take full advantage of the capabilities offered therein. The Light Water Reactor Sustainability Program (LWRS) at Idaho National Laboratory (INL), sponsored by the Department of Energy, has a mission to help the light-water reactor fleet manage its foundational capabilities to continue providing safe and reliable carbon-free power. LWRS helps support that mission by providing scientific, technology-based solutions for advanced concepts of operations with a more viable business model that will allow the fleet to continue to operate at peak levels through extended plant operation. The LWRS Digitalization Project at INL seeks to leverage digital technologies to synthesize and transform work processes. We provide a state-of-the-art analysis of digitalized work processes in nuclear power and investigate ways in which researchers at INL and the nuclear industry can work together to identify what data to access, how to access it, what to do with the data, and most importantly, how to use the insights for decision-making across all levels within the business. Borne from these considerations, we present four guiding principles for digitalization: develop a coherent digitalization plan, apply human factors engineering, establish data governance, and anticipate unintended consequences. Together, these principles form a method that plants can use to effectively to digitalize nuclear industry work processes. Our guiding principles are informed by multiple knowledge sources. First, we document activities from the Work Digitalization Initiative, which was conceived as a means for nuclear organizations to help define and standardize the industry’s approach to digitalizing work. Second, we detail primary research conducted with industry professionals regarding drivers and barriers to digitalization adoption. We present survey results that demonstrate what the industry hopes to get out of digitalization and the ways that INL can continue to support the industry’s digital transformation. Third, we present a digitalization use case with industry partners NextAxiom Technology and Xcel Energy. The project objective was to transform the current condition report work process from paper to digital, incorporating digitalized principles. We report the development of the application and lessons learned. The accomplishments achieved by this research and development serve to identify critical needs for plant guidance in support of digitalization implementation and contribute to the knowledge and strategies available for utilities considering or undertaking digitalization.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Use of Micro-Gravity Sensors for External Fluid Level Monitoring in Waste and Nuclear Related Applications - 20315

There are a number of applications in nuclear energy and hazardous waste disposal that require monitoring of fluids under extreme environments, including high levels of temperature, pressure, toxicity and radioactivity. Many of these applications will benefit from a monitoring technique that is external and non-invasive. Currently the sensors used are invasive, must reside inside the pressurized vessels and must penetrate the vessel walls, which can create a weakness in the vessel. Additionally, instruments that are used inside such containers must be exceptionally hardened to the environment. Information Systems Laboratories (ISL) has developed an external mass (gravimetric) measuring technique for monitoring nuclear coolant in Small Modular Reactors (SMRs), which will also work for measuring fluid levels in waste tanks, that avoids the problems inherent in invasive sensors. It utilizes a COTS gravitational sensor of unprecedented accuracy, leveraged via proper sensor placement geometry, to detect fluid changes of small amplitude from an outside position, obviating the need to penetrate the vessel. The technique is called Gravisense{sup TM}. ISL has proven via simulation and experiment that this concept can be usefully applied to monitoring fluid levels in both nuclear reactors and large waste tanks. Numerical simulation algorithms were developed to calculate the gravity effect of small changes in water level, which were verified by experiments at the NIST Physical Simulator facility at the Oregon State University. The measured ultralow noise levels of the superconducting gravimeter type which utilizes a Niobium sphere suspended in a magnetic field to attain its phenomenal accuracy, demonstrated that fluid levels in SMRs can be measured at least to within 3 cm. Furthermore, the method can distinguish between a contained leak (from reactor to containment vessel) from an external leak (from reactor to outside of containment). Additionally, simulations of waste canisters that hold spent fuel rods show that the fluid level measuring accuracy can potentially do better than 1 cm accuracy by measuring from below the vessel, and judicious placement of sensors on top of large waste tanks can potentially achieve a very impressive 2 mm measurement accuracy. These encouraging results prove that the Gravisense{sup TM} technique for fluid determination can be very useful in nuclear energy generation, testing, and research, as well as in waste monitoring situations that are difficult to monitor via traditional sensing technology. We believe that the next step should be to test the technique on canisters of the type that are currently storing waste in various DOE locations. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2021

Compass Final Report: Nuclear Electric Propulsion (NEP)-Chemical Vehicle 1.2

Many previous studies have examined sending crews to and from Mars. The most economical involved a ‘conjunction’ class whereby the crew spends around 500 days on Mars waiting for a ‘cheap’ return. The total mission time results in over a 1000-day mission duration (about 3 years). Given the current experience level of only one year on the International Space Station (ISS), it of interest to reduce that time to only two years, thus reducing risk and minimizing required Mars surface infrastructure. The Phase 1.1 Study goal was stated as follows, “Determine the feasibility of a two-year roundtrip class Mars mission concept of operation that enables boots on Mars no later than 2036.” While the Phase1 study did show feasibility for the NEP-Chemical option, the 2036 Opposition opportunity was found to stress the schedule due to proposed technology development schedules. A 2039 Opposition (which requires even more energy than the 2036 case) was chosen as representative for Phase 1.2. Phase 1.2 also sought to further refine the concept, building on the feasibility, but addressing several challenges brought by the red team and habitat team. Given the date of 2039, nearer term technologies, primarily nuclear thermal and nuclear electric were deemed as the most viable for these missions. As will be shown, the energy required to perform such a mission in only two years (for the 2039 opportunity at least) is about three times that of the three-year conjunction mission. The rocket equation shows that this mission would then require several times the propellant of the three-year mission unless the specific impulse (ISP) of the propulsion system can be increased. Based on lunar needs, a limit of five Space Launch System (SLS) launchers with 8.4m fairings was imposed for the piloted transportation portion of the mission, limiting the size of the system. When using nuclear electric propulsion, the main limiting factor was packaging the required radiator area. The higher Isp nuclear electric propulsion (NEP) system option is described herein but with a twist: in order to keep the size of radiators packageable in one SLS and use proven reactor power system technology (~1200K reactor outlet temperature and superalloy-class Brayton) the NEP system had to be combined with a chemical propulsion system. This combination of electric propulsion and high thrust chemical was found to be useful in previous design studies combining solar electric propulsion (SEP) and chemical propulsion. Such a combination allowed the low-thrust system to provide significant change in velocity (∆V) during the interplanetary portions of the mission, thereby notably reducing the ∆V required by the high thrust system to capture and depart from the Mars gravity well. Here the high thrust ‘impulsive’ system is more efficient due to the Oberth Effect. A plethora of trades, both at the mission and system level, as well as the subsystem level were performed to develop these vehicle concepts. An entire family of NEP-Chemical transportation vehicles is described herein. The main driver and the primary focus was the piloted vehicle but additional concepts for cargo were performed using the same ‘building blocks’ in order to reduce costs and provide commonality.

Nuclear Power↗
NASA NTRS2015

Concept Demonstration of Dopant Selective Reactive Etching (DSRIE) in Silicon Carbide

Accurate quantification of combustor pressure dynamics for the primary purpose of experimental validation of computational fluid dynamics (CFD) codes requires the use of robust, reliable and sensitive pressure sensors that can resolve sub--pound-per-square-inch pressure levels in high temperature environments (i.e., combustor). The state of the art microfabricated piezoresistive silicon carbide (SiC) pressure sensors that we have developed are capable of operating reliably at 600 degrees Centigrade. This technology was used in support of the ARMD ISRP-ERA (NASA's Aeronautics Research Mission Directorate, Integrated System Research Project - Environmentally Responsible Aviation) program to quantify combustor thermoacoustic instabilities. The results showed that while the SiC pressure sensors survived the high temperature and measured instabilities, the diaphragm (force collector) was not thin enough to be sensitive in resolving sub-pound-per-square-inch pressures; 30 meters is the thinnest diaphragm achievable with conventional reactive ion etching (RIE) processes. Therefore, this precludes its use for sub-pound-per-square-inch pressure measurement with high fidelity. In order to effectively resolve sub-pound-per-square-inch pressures, a thinner more sensitive diaphragm (10 meters) is needed. To achieve this would require a new and innovative fabrication process technique.

static↗
DOE OSTI2023

Computational projects with the Landau–Zener problem in the quantum mechanics classroom

The Landau–Zener problem, where a minimum energy separation is passed with constant rate in a two-state quantum-mechanical system, is an excellent model quantum system for a computational project. It requires a low-level computational effort, but has a number of complex numerical and algorithmic issues that can be resolved through dedicated work. It can be used to teach computational concepts, such as accuracy, discretization, and extrapolation, and it reinforces quantum concepts of time-evolution via a time-ordered product and of extrapolation to infinite time via time-dependent perturbation theory. Additionally, we discuss the concept of compression algorithms, which are employed in many advanced quantum computing strategies, and easy to illustrate with the Landau–Zener problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1992

Genesis of mobile troughs in the upper westerlies

Stability calculations on basic-state velocity profiles representative of the preferred regions for the development of the upper-level disturbances active in Type B cyclogenesis show that conditions in these regions (weak low-level baroclinicity, large low-level static stability, and large surface roughness) are favorable for the growth of baroclinic waves with maximum amplitude near the tropopause. The structure of these waves compares favorably with observations of developing short-wavelength upper-level troughs in the atmosphere. Basic states characteristic of the storm track regions (strong low-level baroclinicity and small surface roughness) favor the development of baroclinic waves with maximum amplitude at the surface. The dynamics of both the surface-trapped and the upper-tropospheric waves can be interpreted concisely using concepts of potential vorticity. Based on these results, a possible mechanism for Type B cyclogenesis in the storm track regions is proposed that involves the propagation and structural modification of baroclinic wave packets in a zonally varying basic flow.

Whitaker, Jeffrey S.↗
NASA NTRS1989

Predictions of Poisson's ratio in cross-ply laminates containing matrix cracks and delaminations

A damage-dependent constitutive model for laminated composites has been developed for the combined damage modes of matrix cracks and delaminations. The model is based on the concept of continuum damage mechanics and uses second-order tensor valued internal state variables to represent each mode of damage. The internal state variables are defined as the local volume average of the relative crack face displacements. Since the local volume for delaminations is specified at the laminate level, the constitutive model takes the form of laminate analysis equations modified by the internal state variables. Model implementation is demonstrated for the laminate engineering modulus E(x) and Poisson's ratio nu(xy) of quasi-isotropic and cross-ply laminates. The model predictions are in close agreement to experimental results obtained for graphite/epoxy laminates.

Harris, Charles E.↗
NASA NTRS2000

Advanced Concepts, Technologies and Flight Experiments for NASA's Earth Science Enterprise

Over the last 25 years, NASA Langley Research Center (LaRC) has established a tradition of excellence in scientific research and leading-edge system developments, which have contributed to improved scientific understanding of our Earth system. Specifically, LaRC advances knowledge of atmospheric processes to enable proactive climate prediction and, in that role, develops first-of-a-kind atmospheric sensing capabilities that permit a variety of new measurements to be made within a constrained enterprise budget. These advances are enabled by the timely development and infusion of new, state-of-the-art (SOA), active and passive instrument and sensor technologies. In addition, LaRC's center-of-excellence in structures and materials is being applied to the technological challenges of reducing measurement system size, mass, and cost through the development and use of space-durable materials; lightweight, multi-functional structures; and large deployable/inflatable structures. NASA Langley is engaged in advancing these technologies across the full range of readiness levels from concept, to components, to prototypes, to flight experiments, and on to actual science mission infusion. The purpose of this paper is to describe current activities and capabilities, recent achievements, and future plans of the integrated science, engineering, and technology team at Langley Research Center who are working to enable the future of NASA's Earth Science Enterprise.

Meredith, Barry D.↗
DOE OSTI2023

The role of international collaboration in the United States geologic disposal research program

Abstract. More than a decade ago, the United States disposal program discontinued all research activities focused on the unsaturated fractured tuff formation at Yucca Mountain as the geologic disposal site for spent fuel and high-level radioactive waste. A new research and development (R&D) program was initiated to provide a sound technical basis for alternative disposal options across clay, crystalline, and salt rocks. The goals of this broad program were (and still are) to (1) increase confidence in the robustness of generic disposal concepts, (2) develop the science and engineering tools needed to support disposal concept implementation, and (3) conduct R&D on the direct disposal of existing dual-purpose (storage and transportation) canisters. Recognizing the benefits of international collaboration toward the common goal of safely and efficiently managing the back end of the nuclear fuel cycle, the program emphasized international cooperation as an effective strategy for sharing information and knowledge. In a multi-laboratory effort coordinated by Lawrence Berkeley National Laboratory, the United States Department of Energy (DOE) program established formal and informal cooperation partnerships with several international initiatives and institutions and developed a number of collaborative R&D activities in important research areas, such as engineered barrier integrity, near-field perturbations, radionuclide transport, performance assessment, and methods for characterization and monitoring of engineered and natural barriers. This presentation gives an overview of these R&D activities, with a specific focus on activities that improve our current understanding of the coupled thermal–hydrological–mechanical–chemical (THMC) processes occurring in engineered and natural barriers. We start with a brief review of selected international collaboration initiatives and then describe a few specific collaboration projects. We focus specifically on such studies that use experimental data sets provided by international research cooperation for joint modeling work to increase confidence in performance-relevant predictions of coupled processes. Overall, the focus on international collaboration has allowed deep engagement of US researchers with the international waste management R&D community in terms of best practices, new scientific advances, state-of-the-art simulation tools, new monitoring and performance confirmation approaches, and lessons learned. The joint R&D with international researchers, worldwide sharing of knowledge and experience, and access to relevant data and experiments from a variety of host rocks have helped our researchers to significantly improve their understanding of the current technical basis for disposal in a range of potential host rock environments. International collaboration also provides ample opportunity for training and educating junior staff that are well suited to move the United States disposal research program forward into the next decades, a promising avenue for developing a next-generation workforce of disposal scientists.

Birkholzer, Jens T.↗
NASA NTRS1993

Preconditioning for the Navier-Stokes equations with finite-rate chemistry

The extension of Van Leer's preconditioning procedure to generalized finite-rate chemistry is discussed. Application to viscous flow is begun with the proper preconditioning matrix for the one-dimensional Navier-Stokes equations. Eigenvalue stiffness is resolved and convergence-rate acceleration is demonstrated over the entire Mach-number range from nearly stagnant flow to hypersonic. Specific benefits are realized at the low and transonic flow speeds typical of complete propulsion-system simulations. The extended preconditioning matrix necessarily accounts for both thermal and chemical nonequilibrium. Numerical analysis reveals the possible theoretical improvements from using a preconditioner for all Mach number regimes. Numerical results confirm the expectations from the numerical analysis. Representative test cases include flows with previously troublesome embedded high-condition-number areas. Van Leer, Lee, and Roe recently developed an optimal, analytic preconditioning technique to reduce eigenvalue stiffness over the full Mach-number range. By multiplying the flux-balance residual with the preconditioning matrix, the acoustic wave speeds are scaled so that all waves propagate at the same rate, an essential property to eliminate inherent eigenvalue stiffness. This session discusses a synthesis of the thermochemical nonequilibrium flux-splitting developed by Grossman and Cinnella and the characteristic wave preconditioning of Van Leer into a powerful tool for implicitly solving two and three-dimensional flows with generalized finite-rate chemistry. For finite-rate chemistry, the state vector of unknowns is variable in length. Therefore, the preconditioning matrix extended to generalized finite-rate chemistry must accommodate a flexible system of moving waves. Fortunately, no new kind of wave appears in the system. The only existing waves are entropy and vorticity waves, which move with the fluid, and acoustic waves, which propagate in Mach number dependent directions. The nonequilibrium vibrational energies and species densities in the unknown state vector act strictly as convective waves. The essential concept for extending the preconditioning to generalized chemistry models is determining the differential variables which symmetrize the flux Jacobians. The extension is then straight-forward. This algorithm research effort will be released in a future version of the production level computational code coined the General Aerodynamic Simulation Program (GASP), developed by Walters, Slack, and McGrory.

Godfrey, Andrew G.↗
NASA NTRS2008

Multi-Evaporator Miniature Loop Heat Pipe for Small Spacecraft Thermal Control

This paper presents the development of the Thermal Loop experiment under NASA's New Millennium Program Space Technology 8 (ST8) Project. The Thermal Loop experiment was originally planned for validating in space an advanced heat transport system consisting of a miniature loop heat pipe (MLHP) with multiple evaporators and multiple condensers. Details of the thermal loop concept, technical advances and benefits, Level 1 requirements and the technology validation approach are described. An MLHP breadboard has been built and tested in the laboratory and thermal vacuum environments, and has demonstrated excellent performance that met or exceeded the design requirements. The MLHP retains all features of state-of-the-art loop heat pipes and offers additional advantages to enhance the functionality, performance, versatility, and reliability of the system. In addition, an analytical model has been developed to simulate the steady state and transient operation of the MHLP, and the model predictions agreed very well with experimental results. A protoflight MLHP has been built and is being tested in a thermal vacuum chamber to validate its performance and technical readiness for a flight experiment.

Ku, Jentung↗
NASA NTRS2014

Exploration of the Theoretical Physical Capacity of the John F. Kennedy International Airport Runway System

A design study was completed to explore the theoretical physical capacity (TPC) of the John F. Kennedy International Airport (KJFK) runway system for a northflow configuration assuming impedance-free (to throughput) air traffic control functionality. Individual runways were modeled using an agent-based, airspace simulation tool, the Airspace Concept Evaluation System (ACES), with all runways conducting both departures and arrivals on a first-come first-served (FCFS) scheduling basis. A realistic future flight schedule was expanded to 3.5 times the traffic level of a selected baseline day, September 26, 2006, to provide a steady overdemand state for KJFK runways. Rules constraining departure and arrival operations were defined to reflect physical limits beyond which safe operations could no longer be assumed. Safety buffers to account for all sources of operational variability were not included in the TPC estimate. Visual approaches were assumed for all arrivals to minimize inter-arrival spacing. Parallel runway operations were assumed to be independent based on lateral spacing distances. Resulting time intervals between successive airport operations were primarily constrained by same-runway and then by intersecting-runway spacing requirements. The resulting physical runway capacity approximates a theoretical limit that cannot be exceeded without modifying runway interaction assumptions. Comparison with current KJFK operational limits for a north-flow runway configuration indicates a substantial throughput gap of approximately 48%. This gap may be further analyzed to determine which part may be feasibly bridged through the deployment of advanced systems and procedures, and which part cannot, because it is either impossible or not cost-effective to control. Advanced systems for bridging the throughput gap may be conceptualized and simulated using this same experimental setup to estimate the level of gap closure achieved.

Neitzke, Kurt W.↗
NASA NTRS2015

Transportation-Driven Mars Surface Operations Supporting an Evolvable Mars Campaign

This paper describes the results of a study evaluating options for supporting a series of human missions to a single Mars surface destination. In this scenario the infrastructure emplaced during previous visits to this site is leveraged in following missions. The goal of this single site approach to Mars surface infrastructure is to enable "Steady State" operations by at least 4 crew for up to 500 sols at this site. These characteristics, along with the transportation system used to deliver crew and equipment to and from Mars, are collectively known as the Evolvable Mars Campaign (EMC). Information in this paper is presented in the sequence in which it was accomplished. First, a logical buildup sequence of surface infrastructure was developed to achieve the desired "Steady State" operations on the Mars surface. This was based on a concept of operations that met objectives of the EMC. Second, infrastructure capabilities were identified to carry out this concept of operations. Third, systems (in the form of conceptual elements) were identified to provide these capabilities. This included top-level mass, power and volume estimates for these elements. Fourth, the results were then used in analyses to evaluate three options (18t, 27t, and 40t landed mass) of Mars Lander delivery capability to the surface. Finally, Mars arrival mass estimates were generated based upon the entry, descent, and landing requirements for inclusion in separate assessments of in-space transportation capabilities for the EMC.

Toups, Larry↗
NASA NTRS2020

Prospects for Interstellar Propulsion

In recognition of the increasing prospects for Earth-like exoplanet discoveries and its significance for spurring future interstellar voyages of discovery, the United States Congress recently directed NASA to undertake an interstellar mission technology assessment report. In response to this legislative charge to action, NASA has undertaken a series of extramural interstellar workshops aimed at identifying and evaluating technology concepts for enabling an interstellar scientific probe mission, associated technical challenges, technology readiness level assessments, risks, potential near-term milestones, and funding requirements. This paper summarizes these activities and discusses the scientific and technical rationale for a long-term program consisting of incremental, staged technical developments that are extensible for interstellar travel to a nearby star system over many decades.

Litchford, Ronald J.↗
DOE OSTI2025

Thermodynamic Modeling of Complex Solid Solutions in the Lu-H-N System via Graph Neural Network Accelerated Monte Carlo Simulations

Metal hydrides are important across diverse applications, such as hydrogen storage, batteries, gas sensors, nuclear reactions, and high-temperature superconductivity. Previous computational studies of metal hydrides under extreme pressures, e.g., 𝑂⁡(10 2 ) ⁢GPa, usually treat them as stoichiometric compounds without considering interstitial lattice disorder. As pressures become more moderate in the 𝑂⁡(10 0 ) ⁢GPa and below range, hydrogen disorder at interstitial lattice sites becomes prominent, e.g., in the N-doped Lu hydride that was recently claimed superconducting near 1 GPa. Further adding compositional complexity from alloying and/or multielement interstitial occupation makes elucidating pressure- and temperature-dependent observables intractable by first-principles calculations alone. We therefore propose a lattice graph neural-network surrogate modeling approach to predict configuration- and pressure-dependent equation-of-state properties. Their efficiency permits Monte Carlo simulations to calculate Gibbs energies and pressure-dependent phase diagrams, thereby revealing insights into the synthesis conditions required for achieving desired phase equilibria. We demonstrate this concept for the compositionally complex cubic Lu(H,N,Va) 3 system where three constituents (hydrogen, nitrogen and vacancy) have disordered multielement interstitial occupancies and insights into pressure-dependent phase equilibria are critically needed, e.g., N-doping levels can significantly lower dehydrogenation temperatures and provide a new strategy to optimize hydrogen-storage alloys. This work can improve the thermodynamic understanding of the Lu-H-N system and help rational synthesis of N-doped Lu hydrides, but more generally demonstrates an efficient approach to model pressure-dependent thermodynamics of multicomponent solid solutions.

Monte Carlo methods↗