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At least 451 records · Page 25

Targeted Adjusting Molecular Arrangement in Organic Solar Cells via a Universal Solid Additive

The incorporation of solid additive has been considered as an effective strategy for developing organic photovoltaics with multi-components, which is independent of dynamics, playing unique roles in morphology adjustment. However, their complex working mechanisms involving specific chemical structures are selective to material systems, hence limiting their university and flexibility in application. Herein, an inert small-molecular compound naphtho[1,2-c:5,6-c′]bis[1,2,5]thiadiazole (NT) is introduced into the bulk-heterojunction blend as the solid additive, which can function with various material systems and solvents, depending on its simple π-conjugated structure and S⋯N interaction for adjusting molecular alignment. It is interesting to note that the introduced NT can not only improve device performance, but also simplify complicated pre- or post-processing methods, reduce impact from batch-to-batch differences, construct sufficient energy transfer channel as well as improve device stability. The resulting devices based on PTzBI-dF:Y6-BO system show an impressive power conversion efficiency of 17.4% with obviously enhanced T 80 lifetime of >1200 h. These findings provide useful guidelines for exploring potential universal solid additives benefitting toward commercial application.

36 MATERIALS SCIENCE↗

Robust multi‐loop control of a floating wind turbine

Abstract A principal challenge facing the control of floating offshore wind turbines (FOWTs) is the problem of instability, or “negative damping,” when using blade pitch feedback to control generator speed. This closed‐loop instability can be attributed to non‐minimum phase zeros in the transfer function from blade pitch to generator speed. Standard approaches to improving stability and performance include robust tuning of control gains and introducing multiple feedback loops to respond to platform motion. Combining these approaches is nontrivial because multiple control loops complicate the impact of coupling in the system dynamics. The single‐loop approach to analyzing stability robustness neglects inter‐loop coupling, while a simplistic multi‐loop approach is highly sensitive to dimensional scaling and overestimates the robustness of the single‐loop controller. This work proposes a sensitivity representation that separates some of the natural FOWT dynamic coupling into a parallel feedback loop in the sensitivity function loop to address both of these concerns. The modified robustness measure is used with a simplified linear FOWT model to optimize scheduled multi‐loop control parameters in an automated tuning procedure. This controller is implemented for the 10‐MW Ultraflexible Smart FLoating Offshore Wind Turbine (USFLOWT) and compared against conventional single‐ and multi‐loop controllers tuned using frequency‐domain analysis and high‐fidelity OpenFAST simulations. The multi‐loop robust controller shows the highest overall performance in generator speed regulation and tower load reduction, though consideration of power quality, actuator usage, and other structural loading leads to additional trade‐offs.

Stockhouse, David↗

Actuated Hybrid Mirror Telescope

The figure depicts the planned Actuated Hybrid Mirror Telescope (AHMT), which is intended to demonstrate a new approach to the design and construction of wide-aperture spaceborne telescopes for astronomy and Earth science. This technology is also appropriate for Earth-based telescopes. The new approach can be broadly summarized as using advanced lightweight mirrors that can be manufactured rapidly at relatively low cost. More specifically, it is planned to use precise replicated metallic nanolaminate mirrors to obtain the required high-quality optical finishes. Lightweight, dimensionally stable silicon carbide (SiC) structures will support the nanolaminate mirrors in the required surface figures. To enable diffraction- limited telescope performance, errors in surface figures will be corrected by use of mirror-shape-control actuators that will be energized, as needed, by a wave-front-sensing and control system. The concepts of nanolaminate materials and mirrors made from nanolaminate materials were discussed in several previous NASA Tech Briefs articles. Nanolaminates constitute a relatively new class of materials that can approach theoretical limits of stiffness and strength. Nanolaminate mirrors are synthesized by magnetron sputter deposition of metallic alloys and/or compounds on optically precise master surfaces to obtain optical-quality reflector surfaces backed by thin shell structures. As an integral part of the deposition process, a layer of gold that will constitute the reflective surface layer is deposited first, eliminating the need for a subsequent and separate reflective-coating process. The crystallographic textures of the nanolaminate will be controlled to optimize the performance of the mirror. The entire deposition process for making a nanolaminate mirror takes less than 100 hours, regardless of the mirror diameter. Each nanolaminate mirror will be bonded to its lightweight SiC supporting structure. The lightweight nanolaminate mirrors and SiC supporting structures will be fabricated from reusable master molds. The mirror-shape-control actuators will be low-power, high-capacitance lead magnesium niobate electrostrictive actuators that will be embedded in the SiC structures. The mode of operation of these actuators will be such that once power was applied, they will change in length and once power was removed, they will maintain dimensional stability to nanometer precision. This mode of operation will enable the use of low-power, minimally complex electronic control circuitry. The wave-front-sensing and control system will be designed and built according to a two-stage architecture. The first stage will be implemented by a Shack- Hartmann (SH) sensor subsystem, which will provide a large capture range. The second, higher-performance stage will be implemented by an image-based wave-front-sensing subsystem that will include a phase-retrieval camera (PRC), and will utilize phase retrieval and other techniques to measure wavefront error directly. Phase retrieval is a process in which multiple images of an unresolved object are iterated to estimate the phase of the optical system that acquired the images. The combination of SH and phase-retrieval sensors will afford the virtues of both a dynamic range of 105 and an accuracy of <10 nm.

Hickey, Gregory↗

The Global Water Monitor: Lake, Wetland, and River Reach Monitoring for Resource Management and Hazard Observation

The Global Water Monitor is a monitoring program offering surface water-related products for lakes, reservoirs, river reaches, and wetlands, https://blueice.gsfc.nasa.gov/gwm. These products are derived from multiple satellite-based altimetry and multispectral imaging platforms. The primary measurements are water level, slope, and extent, derived from a series of NASA and other agency instruments (Sentinel-3,-6, ICESat-2, SWOT, MODIS). The system serves stakeholders, the US Department of Agriculture Foreign Agricultural Service and the US Geological Survey, as well as various international, national, state, and intelligence agencies, engineers, ecologists, and hydrological researchers. Considering the sensitivity of ground-based data and the remote accessibility of many basins, the satellites offer global coverage, accuracy, and continuity of measurements. Observation of storage fluctuations in lakes and reservoirs provides users with knowledge of short and long-term drought conditions that can affect both water and energy resources. Emphasis is on changing climatic conditions, water sharing between nations, and regional stability. Measurements across a wetland complex can assist with efforts to assess hydrological dynamics with a focus on conservation efforts that aid both natural ecology and the sharing of precious water resources – the latter potentially being required in a basin across the municipal, crop irrigation, aquaculture, livestock, and power station spectrum. Observations of river reaches assists in the collection of basic hydraulic information, particularly in gauge-poor regions, for modelling efforts and the estimation of discharge, and at high-latitudes satellite-based river observations serve projects that warn of spring melts and flood hazards. We look at how recent improvements in instrument technology and mission operations are assisting with acquiring true global coverage and cross-validation efforts, and how stakeholders interact with the project in terms of setting requirements, product format, and accessibility methods. Examples show the application of the products across a range of programs, and in addition to meeting operational requirements, how the multi-decadal surface water levels are creating a high-quality timeline of Earth Data Records.

Lakes↗

Low-Frequency Stability Analysis of Inverter-Based Islanded Multiple-Bus AC Microgrids Based on Terminal Characteristics

For system planning of three-phase inverter-based islanded ac microgrids, the low frequency instability issue caused by interactions of inverter droop controllers is a major concern. When internal control information of procured commercial inverters is unknown, impedance-based small-signal stability criteria facilitate prediction of resonances in medium and high frequency ranges, but they usually assume the grid fundamental frequency as constant and thus they are incapable of analyzing the low-frequency oscillation of the fundamental frequency in islanded microgrids. Aiming at solving this issue, this paper proposes two stability analysis methods based on terminal characteristics of inverters and passive connection network including the dynamics of the fundamental frequency for analysis of low-frequency stability in islanded multiple-bus microgrids. Based on the Component Connection Method (CCM) to systematically separate inverters from the passive connection network, a general approach is developed to model the microgrid as a multiple-input-multiple-output (MIMO) negative feedback system in the common system d-q reference frame. By applying the generalized Nyquist stability criterion (GNC) to the return-ratio and return-difference matrices of the MIMO system model, the low-frequency stability related to the fundamental frequency can be analyzed using the measured terminal characteristics of inverters. Finally, analysis and simulation of a 37-bus microgrid verify the effectiveness of the proposed stability analysis methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Effect of Accurate Modeling of Converter Interfaced Generation (CIG) on a Practical Bulk Power System

With increased penetration of converter interfaced generation (CIG) in power systems, it becomes imperative to adequately model them in both steady-state and dynamic simulations. There are several modeling approaches and simulation platforms for CIG. In addition, it is noted that suitability of modeling approaches and models is also dependent on the system conditions. However, their suitability has yet to be systematically analyzed, and this becomes a challenge in the industry without a systemic method. To tackle these challenges, in this paper, we first develop a methodology for identifying the maximum penetration of aggregated rooftop sources that can be represented as negative loads in both the steady state and dynamic analysis. Then we verify the suitability of positive-sequence performance-based model and detailed electromagnetic transient (EMT) model for utility-scale PV plants under different fault conditions. Based on the results, we perform dynamic simulations on a large practical system with both positive-sequence transient stability(TS) and EMT-TS hybrid simulation. Our study shows that positive-sequence performance based PV plant model is more suitable for study cases with faults relatively far away from the point of connection, and that positive-sequence models and TS simulation approach can produce comparable results with reference to EMT-TS hybrid simulation for normally-cleared single-line-to-ground faults, but the inadequacy of positive-sequence based model and simulation approach becomes obvious for prolonged-tripping of unbalanced faults in proximity of the PV plants.

Huang, Qiuhua↗

Effects of Buoyancy on Laminar and Turbulent Premixed V-Flame

Turbulent combustion occurs naturally in almost all combustion systems and involves complex dynamic coupling of chemical and fluid mechanical processes. It is considered as one of the most challenging combustion research problems today. Though buoyancy has little effect on power generating systems operating under high pressures (e.g., IC engines and turbines), flames in atmospheric burners and the operation of small to medium furnaces and boilers are profoundly affected by buoyancy. Changes in burner orientation impacts on their blow-off, flash-back and extinction limits, and their range of operation, burning rate, heat transfer, and emissions. Theoretically, buoyancy is often neglected in turbulent combustion models. Yet the modeling results are routinely compared with experiments of open laboratory flames that are obviously affected by buoyancy. This inconsistency is an obstacle to reconciling experiments and theories. Consequently, a fundamental understanding of the coupling between turbulent flames and buoyancy is significant to both turbulent combustion science and applications. The overall effect of buoyancy relates to the dynamic interaction between the flame and its surrounding, i.e., the so-called elliptical problem. The overall flame shape, its flowfield, stability, and mean and local burning rates are dictated by both upstream and downstream boundary conditions. In steady propagating premixed flames, buoyancy affects the products region downstream of the flame zone. These effects are manifested upstream through the mean and fluctuating pressure fields to influence flame stretch and flame wrinkling. Intuitively, the effects buoyancy should diminish with increasing flow momentum. This is the justification for excluding buoyancy in turbulent combustion models that treats high Reynolds number flows. The objectives of our experimental research program is to elucidate flame-buoyancy coupling processes in laminar and turbulent premixed flames, and to characterize microgravity (micro g) premixed flames. The results are used to derive appropriate scaling parameters for guiding the development of theoretical models to include the effects of buoyancy. Knowledge gain from the analysis will also contribute to further understanding of the elliptical nature of premixed flames. Our current emphasis is to examine the momentum limit above which the effects of buoyancy would become insignificant. This is accomplished by comparing the flowfields and the mean properties of normal gravity flames (+g), and reversed gravity flames (-g, up-side-down flames) at different flow velocities and turbulence intensities. Microgravity (micro g) flames experiments provide the key reference data to reconcile the differences between flames in +g and -g. As flame configuration has significant impact on premixed flames characteristics we have studied axi-symmetric conical flames and plane-symmetric rod-stabilized v-flames. The two configurations produce distinct features that dictates how the flames couple with buoyancy. In a conical flame, the hot products plume completely envelopes the flame cone and shields the flame from direct interaction with the ambient air. The plume originates at the burner rim and generates a divergent flowfield. In comparison, the products region of v-flames forms between the twin flame sheets and it is convergent towards the center-plane. Interaction with ambient air is limited to the two end regions of the stabilized rod and beyond the flame sheets.

Cheng, Robert K.↗

Reducing Cost of Chlorinated Volatile Organic Compound Remediation by Transitioning from Active to Passive Soil Vapor Extraction - 20157

Areas of high chlorinated volatile organic compound (cVOC) contamination at the Savannah River Site (SRS) have been undergoing remediation via soil vapor extraction, sometimes coupled with thermal treatments to enhance extraction rates. These active systems are effective in removing large amounts of contaminant mass from the subsurface and mitigating the impacts to groundwater. However, as extraction rates decline, costs must be evaluated with respect to the benefit of continued active operation. A decision framework for identifying conditions when a transition to a more passive remediation is appropriate has been developed with state and federal regulatory agencies. Two remediation areas have recently been transitioned from active soil vapor extraction (ASVE) to passive soil vapor extraction (PSVE) at the SRS. Performance evaluation goals including plume stabilization, overall mass removal trends, environmental sustainability and costs were considered in transitioning from active remediation to passive technologies at both sites. At the Dynamic Underground Stripping (DUS) project at the M-Area Settling Basin, ASVE was combined with steam injection to extract cVOCs during active operations. Steam injection occurred from September 2005 to September 2009. DUS utilized 63 steam injection wells, 34 active vapor extraction wells, and 3 active soil vapor extraction units (SVEUs). Two active SVEUs had 60 horsepower blowers; the third had a 25-horsepower blower. Mass removal was closely tracked during DUS operations; over 181,437 kilograms (400,000 pounds) of cVOCs were removed while active steam injection occurred. After steaming was stopped, ASVE continued. The 34 active wells were evaluated in 2012. The ASVE wells were grouped into categories of high, medium, and low extraction rates. High producing wells remained connected to a single active SVEU. Low producing wells were abandoned, and the medium producing wells were transitioned to PSVE (Microblowers{sup TM}). Microblowers{sup TM} utilize a dedicated blower per well and are solar powered. This passive technology provides energy, maintenance, and operation costs savings while still providing an efficient reduction in cVOC migration to groundwater. In 2018, the remaining ASVE wells were evaluated again. The purpose of this testing was to identify which wells removed the most mass. An optimal well configuration was determined. The criteria to discontinue ASVE was removal of less than 18 kilograms (40 pounds) per week of cVOCs. After 3 months of shutdown (rebound conditions), 2.7 kilograms (5.9 pounds) of cVOCs per week were being removed. Data from the rebound test justified ending ASVE and transitioning wells with higher extraction rates to PSVE. Wells that had depleted the cVOC mass within their zone of influence were abandoned. Performance data from existing PSVE wells justified ending PSVE at wells with depleted extraction rates. Currently the system has 16 PSVE wells operating. Another ASVE system was being used to treat cVOC contaminated soil at the A-Area Miscellaneous Rubble Pile (AMRP) at SRS. System operation began in 2004, with 7 ASVE wells connected to a 60- horsepower blower. Mass removal rates and contaminant concentrations remained consistently low over the ASVE lifespan at AMRP. This indicated that mass removal was diffusion limited. With this data, the 7 ASVE wells were transitioned to PSVE in 2017. Twelve pressure monitoring points were also transitioned to PSVE wells. AMRP currently has 19 PSVE wells operating. Both transitions from active to passive remediation had concurrence from the United States Environmental Protection Agency and the South Carolina Department of Health and Environmental Control. These transitions ensure that only the necessary amount of energy is being exerted to remediate the environment. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Investigation of Optimal Control Allocation for Gust Load Alleviation in Flight Control

Advances in sensors and avionics computation power suggest real-time structural load measurements could be used in flight control systems for improved safety and performance. A conventional transport flight control system determines the moments necessary to meet the pilot's command, while rejecting disturbances and maintaining stability of the aircraft. Control allocation is the problem of converting these desired moments into control effector commands. In this paper, a framework is proposed to incorporate real-time structural load feedback and structural load constraints in the control allocator. Constrained optimal control allocation can be used to achieve desired moments without exceeding specified limits on monitored load points. Minimization of structural loads by the control allocator is used to alleviate gust loads. The framework to incorporate structural loads in the flight control system and an optimal control allocation algorithm will be described and then demonstrated on a nonlinear simulation of a generic transport aircraft with flight dynamics and static structural loads.

Frost, Susan A.↗

Data Requirements for Application of Risk-Based Dynamic Contingency Analysis to Evaluate Hurricane Impact to Electrical Infrastructure in Puerto Rico

This paper presents a risk-based dynamic contingency analysis framework that was used to evaluate the hurricane impact to electrical infrastructure in Puerto Rico. PNNL developed a scalable risk-based framework for identifying high-voltage transmission resilience improvements by classifying and prioritizing high-risk power grid contingencies (system failures) under hurricane impact. The risk-based framework is founded on grid outage definitions with their associated probabilities of occurrence from hurricane events, in combination with an impact assessment derived from detailed dynamic cascading failure analysis. This paper focuses on a discussion around data requirements for transmission resilience planning for hurricane events, derived from the development of the risk-based framework and its application to Puerto Rico. This paper launches an important first step in encouraging the engineering community and power system industry to move towards establishing resilience planning as a routine practice. Since actual results for Puerto Rico contain sensitive information, sample simulation results will be used to illustrate the data requirements and risk-based dynamic cascading framework on the Puerto Rico power grid, as well as demonstrate the potential for such a simulation framework. The paper includes a discussion on the lessons learned, importance and need for improved datasets that are not usually considered in traditional power system planning. The paper will also elaborate on how the scalable simulation framework and datasets might be expanded to larger footprints and leveraged for modelling other types of natural disasters.

DCAT, Puerto Rico, hurricane, Power System Stabili↗

Computational Investigation of Powered Descent for Human-Scale Mars Landers

NASA human-scale Mars entry, descent, and landing vehicles currently under consideration have system requirements beyond the current state of the art. Specifically, heritage approaches for deceleration using parachutes and initiating engines at subsonic speeds are not adequate to land these large vehicles (50-60 metric ton entry mass) precisely (within 50 meters of a surface target). Therefore, the present approach for landing humans on Mars utilizes entry vehicles with large aerodynamic surface areas that transition to the descent and landing phase by initiating retropropulsion at supersonic speeds. Vehicle performance, including stability and control, depends on accurate characterization of the aerodynamic-propulsive interference effects, especially at engine initiation, when the vehicles are transitioning from an entry attitude to that suitable for descent and landing. This paper summarizes the human Mars entry vehicle configurations, retropropulsion integration, performance assumptions, and expected flight environment at engine initiation. Cases spanning supersonic, transonic, and subsonic conditions during powered descent are analyzed using four computational fluid dynamics codes, all of which have been previously applied to supersonic retropropulsion at varying scales and conditions. The results of the analysis are used to develop an aerodynamic-propulsive interference model that has since been applied in trajectory simulations to augment the fidelity of human-scale Mars entry vehicle performance.

Ashley M Korzun↗

A Unified Metric for Fast Frequency Response in Low-Inertia Power Systems

Future power systems with more inverter-based resources (IBRs), will be vulnerable to frequency decline contingencies. Fast frequency response (FFR) provided by IBRs is a good candidate to arrest frequency excursions. Diverse types of FFR have been proposed, and some have been deployed in our power systems. Without a unified quantification of FFR, it is hard for the grid operators to compare and fully leverage the FFR capabilities of IBRs. This work introduces a potential unified metric that quantifies two key characteristics of FFR and describes its application to three prevailing FFR types. We then use metric-to-frequency mapping to validate the accuracy of the metric in predicting the impact of a given FFR on the trajectory of a frequency event. The results show that the proposed metric is simple yet accurately captures the ability of diverse forms of FFR to improve system frequency dynamics.

effective inertia↗

A SIMULINK environment for flight dynamics and control analysis: Application to the DHC-2 Beaver. Part 1: Implementation of a model library in SIMULINK. Part 2: Nonlinear analysis of the Beaver autopilot

The design of advanced Automatic Aircraft Control Systems (AACS's) can be improved upon considerably if the designer can access all models and tools required for control system design and analysis through a graphical user-interface, from within one software environment. This MSc-thesis presents the first step in the development of such an environment, which is currently being done at the Section for Stability and Control of Delft University of Technology, Faculty of Aerospace Engineering. The environment is implemented within the commercially available software package MATLAB/SIMULINK. The report consists of two parts. Part I gives a detailed description of the AACS design environment. The heart of this environment is formed by the SIMULINK implementation of a nonlinear aircraft model in block-diagram format. The model has been worked out for the old laboratory aircraft of the Faculty, the De Havilland DHC-2 'Beaver', but due to its modular structure, it can easily be adapted for other aircraft. Part I also describes MATLAB programs which can be applied for finding steady-state trimmed-flight conditions and for linearization of the aircraft model, and it shows how the built-in simulation routines of SIMULINK have been used for open-loop analysis of the aircraft dynamics. Apart from the implementation of the models and tools, a thorough treatment of the theoretical backgrounds is presented. Part II of this report presents a part of an autopilot design process for the 'Beaver' aircraft, which clearly demonstrates the power and flexibility of the AACS design environment from part I. Evaluations of all longitudinal and lateral control laws by means of nonlinear simulations are treated in detail. The AACS design environment from part I proved to be a very useful tool for designing the control laws of the 'Beaver' autopilot within a very tight time-schedule. The autopilot design process itself will be used as a guideline for future AACS research at the Faculty of Aerospace Engineering. Flight tests of the 'Beaver' autopilot, done after evaluating the control laws in the SIMULINK package, proved to be quite successful. In the future, the AACS design package will evolve into a standardized, integrated design environment which can be applied to virtually any type of aircraft. The AACS design cycle will be shortened further by developing tools for automatically porting control laws from the MATLAB/SIMULINK environment to a piloted real-time flight simulator and the Flight Control Computers of the aircraft.

Flight Control System Design↗

Closed Loop Software Control of the MIDEX Power System

The Microwave Anisotropy Probe (MAP) is a follow-on to the Differential Microwave Radiometer (DMR) instrument on the Cosmic Background Explorer (COBE) spacecraft. The design and analysis of the MAP attitude control system (ACS) have been refined since work previously reported. The full spacecraft and instrument flexible model was developed in NASTRAN, and the resulting flexible modes were plotted and reduced with the Modal Significance Analysis Package (MSAP). The reduced-order model was used to perform the linear stability analysis for each control mode, the results of which are presented in this paper. Although MAP is going to a relatively disturbance-free Lissajous orbit around the Earth-Sun L2 Lagrange point, a detailed disturbance-torque analysis is required because there are only a small number of opportunities for momentum unloading each year. Environmental torques, including solar pressure at L2, and aerodynamic and gravity gradient during phasing-loop orbits, were calculated and simulated. A simple model of fuel slosh was derived to model its effect on the motion of the spacecraft. In addition, a thruster mode linear impulse controller was developed to meet the accuracy requirements of the phasing loop burns. A dynamic attitude error limiter was added to improve the performance of the ACS during large attitude slews. The result of this analysis is a stable ACS subsystem that meets all of the mission's requirements.

Castell, Karen↗

Robust Control Design for Uncertain Nonlinear Dynamic Systems

Robustness to parametric uncertainty is fundamental to successful control system design and as such it has been at the core of many design methods developed over the decades. Despite its prominence, most of the work on robust control design has focused on linear models and uncertainties that are non-probabilistic in nature. Recently, researchers have acknowledged this disparity and have been developing theory to address a broader class of uncertainties. This paper presents an experimental application of robust control design for a hybrid class of probabilistic and non-probabilistic parametric uncertainties. The experimental apparatus is based upon the classic inverted pendulum on a cart. The physical uncertainty is realized by a known additional lumped mass at an unknown location on the pendulum. This unknown location has the effect of substantially altering the nominal frequency and controllability of the nonlinear system, and in the limit has the capability to make the system neutrally stable and uncontrollable. Another uncertainty to be considered is a direct current motor parameter. The control design objective is to design a controller that satisfies stability, tracking error, control power, and transient behavior requirements for the largest range of parametric uncertainties. This paper presents an overview of the theory behind the robust control design methodology and the experimental results.

Kenny, Sean P.↗

Solid breeder material crystal structure evolution due to Li burn up–Loss of crystal stability

Solid breeder materials for fusion power plants are subjected to extreme conditions of radiation damage, high temperature and designed component burn-up. Here, the loss of lattice stability of Li 2 TiO 3 due to Li burn-up was investigated using first principles-based approaches to aid evaluation of upper limit of component lifetime. The lattice stability is analyzed using calculated phonon dispersion in the Li 2 TiO 3 supercell, while Li burn-up is modeled by the introduction of Li-vacancies. It has been determined that the studied ceramic can be structurally stable up to ~40% of Li atoms burn-up. At 50% burn-up, the negative frequency branch in the phonon dispersion spectrum appears indicating the loss of lattice dynamical stability. Moreover, the structure obtained by introduction of unstable frozen phonons with minima energy amplitude also results in a phonon dispersion with negative branches in the structure obtained. Therefore, the system completely loses stability when approximately half of Li atoms are consumed.

36 MATERIALS SCIENCE↗

Surface Segregation of Liquid Metal Plasma-Facing Component Alloys: A ReaxFF Investigation

Engineering liquid metal alloys offers a transformative pathway for plasma-facing components by enabling chemically tailored surfaces that can simultaneously optimize plasma-material interactions, reduce divertor heat flux, and enhance core plasma confinement, thereby advancing the commercial viability of nuclear fusion power plants. This study, employing an atomistic simulation approach, provides direct evidence that incorporating nonmetal surface-active agents (such as O and H, or their combination) enables strong surface segregation. This capability makes tin−aluminum (Sn−Al) and tin−lithium (Sn−Li) alloys, with suitable compositions, good candidates for PFC applications. Specifically, the presence of low-Z solutes (Li, Al) leads to preferential surface enrichment, which imparts low-Z sputtering characteristics, while the Sn solvent maintains thermophysical stability. To systematically examine this behavior, we developed a ReaxFF force field spanning the full Sn/Al/Li/O/H chemistry, validated it against formation energies and elastic constants, and applied it in reactive molecular dynamics simulations at fusion-relevant temperatures. We also introduced an overlapbased segregation index that captures interfacial compositional separation directly from atomistic density distributions. Here, this metric reveals a clear hierarchy of segregation regimes and provides a unified view across all systems studied. Together, these findings establish a mechanistic link between nonmetal chemistry and interfacial structure, providing a predictive framework for designing self-adaptive, low-sputtering liquid metal alloys for fusion applications.

Alloys↗