Results for “balance function” — Page 48

NASA NTRS1980

Pareto-optimal multi-objective design of airplane control systems

A constrained minimization algorithm for the computer aided design of airplane control systems to meet many requirements over a set of flight conditions is generalized using the concept of Pareto-optimization. The new algorithm yields solutions on the boundary of the achievable domain in objective space in a single run, whereas the older method required a sequence of runs to approximate such a limiting solution. However, Pareto-optimality does not guarantee a satisfactory design, since such solutions may emphasize some objectives at the expense of others. The designer must still interact with the program to obtain a well-balanced set of objectives. Using the example of a fighter lateral stability augmentation system (SAS) design over five flight conditions, several effective techniques are developed for obtaining well-balanced Pareto-optimal solutions. For comparison, one of these techniques is also used in a recently developed algorithm of Kreisselmeier and Steinhauser, which replaces the hard constraints with soft constraints, using a special penalty function. It is shown that comparable results can be obtained.

Schy, A. A.↗

NASA NTRS1991

Balancing reliability and cost to choose the best power subsystem

A mathematical model is presented for computing total (spacecraft) subsystem cost including both the basic subsystem cost and the expected cost due to the failure of the subsystem. This model is then used to determine power subsystem cost as a function of reliability and redundancy. Minimum cost and maximum reliability and/or redundancy are not generally equivalent. Two example cases are presented. One is a small satellite, and the other is an interplanetary spacecraft.

Suich, Ronald C.↗

NASA NTRS1991

Solar wind control of the magnetopause shape, location, and motion

A data set of 1821 magnetopause crossings was assembled. Separate fits to subsets of this data set determine the magnetopause location as a function of solar wind dynamic pressure and interplanetary magnetic field orientation. Solar wind dynamic pressure variations produce self-similar magnetopause motion on time scales of one hour or longer. In this paper, the pressure balance relationship between the solar wind dynamic pressure and the location of the subsolar magnetopause are verified. The relationship between the IMF Bz, region 1 Birkeland current strength, the position of the subsolar magnetopause, and the shape of the dayside magnetosphere is quantified. Cross sections of the dayside magnetopause in planes perpendicular to the earth-sun line are oblate.

Sibeck, D. G.↗

NASA NTRS2005

Using a Web Browser for Environmental and Climate Change Studies

A new web browser for viewing and manipulating meteorological data sets is located on a web server at NASA, Langley Research Center. The browser uses a live access server (LAS) developed by the Thermal Modeling and Analysis Project at NOAA's Pacific Marine Environmental Laboratory. LAS allows researchers to interact directly with the data to view, select, and subset the data in terms of location (latitude, longitude) and time such as day, month, or year. In addition, LAS can compare two data sets and can perform averages and variances, LAS is used here to show how it functions as an internet/web browser for use by the scientific and educational community. In particular its versatility in displaying and manipulating data sets of atmospheric measurements in the earth's radiation budget (ERB) or energy balance, which includes measurements of absorbed solar radiation, reflected shortwave radiation (RSW), thermal outgoing longwave radiation (OLR), and net radiation is demonstrated. These measurements are from the Clouds and the Earth's Radiant Energy System (CERES) experiment and the surface radiation budget (SRB) experiment.

Bess, T. Dale↗

NASA NTRS2002

Using a Web Browser for Environmental and Climate Change Studies

A new web browser for viewing and manipulating meteorological data sets is located on a web server at NASA, Langley Research Center. The browser uses a live access server (LAS) developed by the Thermal Modeling and Analysis Project at NOAA's Pacific Marine Environmental Laboratory. LAS allows researchers to interact directly with the data to view, select, and subset the data in terms of location (latitude, longitude) and time such as day, month, or year. In addition, LAS can compare two data sets and can perform averages and variances, LAS is used here to show how it functions as an internet/web browser for use by the scientific and educational community. In particular its versatility in displaying and manipulating data sets of atmospheric measurements in the earth s radiation budget (ERB) or energy balance, which includes measurements of absorbed solar radiation, reflected shortwave radiation (RSW), thermal outgoing longwave radiation (OLR), and net radiation is demonstrated. These measurements are from the Clouds and the Earth s Radiant Energy System (CERES) experiment and the surface radiation budget (SRB) experiment.

Bess, T. Dale↗

NASA NTRS2011

History of POIC Capabilities and Limitations to Conduct International Space Station Payload Operations

Payload science operations on the International Space Station (ISS) have been conducted continuously twenty-four hours per day, 365 days a year beginning February, 2001 and continuing through present day. The Payload Operations Integration Center (POIC), located at the Marshall Space Flight Center in Huntsville, Alabama, has been a leader in integrating and managing NASA distributed payload operations. The ability to conduct science operations is a delicate balance of crew time, onboard vehicle resources, hardware up-mass to the vehicle, and ground based flight control team manpower. Over the span of the last ten years, the POIC flight control team size, function, and structure has been modified several times commensurate with the capabilities and limitations of the ISS program. As the ISS vehicle has been expanded and its systems changed throughout the assembly process, the resources available to conduct science and research have also changed. Likewise, as ISS program financial resources have demanded more efficiency from organizations across the program, utilization organizations have also had to adjust their functionality and structure to adapt accordingly. The POIC has responded to these often difficult challenges by adapting our team concept to maximize science research return within the utilization allocations and vehicle limitations that existed at the time. In some cases, the ISS and systems limitations became the limiting factor in conducting science. In other cases, the POIC structure and flight control team size were the limiting factors, so other constraints had to be put into place to assure successful science operations within the capabilities of the POIC. This paper will present the POIC flight control team organizational changes responding to significant events of the ISS and Shuttle programs.

Grimaldi, Rebecca↗

NASA NTRS2015

AMO EXPRESS: A Command and Control Experiment for Crew Autonomy Onboard the International Space Station

NASA is investigating a range of future human spaceflight missions, including both Mars-distance and Near Earth Object (NEO) targets. Of significant importance for these missions is the balance between crew autonomy and vehicle automation. As distance from Earth results in increasing communication delays, future crews need both the capability and authority to independently make decisions. However, small crews cannot take on all functions performed by ground today, and so vehicles must be more automated to reduce the crew workload for such missions. NASA's Advanced Exploration Systems Program funded Autonomous Mission Operations (AMO) project conducted an autonomous command and control experiment on-board the International Space Station that demonstrated single action intelligent procedures for crew command and control. The target problem was to enable crew initialization of a facility class rack with power and thermal interfaces, and involving core and payload command and telemetry processing, without support from ground controllers. This autonomous operations capability is enabling in scenarios such as initialization of a medical facility to respond to a crew medical emergency, and representative of other spacecraft autonomy challenges. The experiment was conducted using the Expedite the Processing of Experiments for Space Station (EXPRESS) rack 7, which was located in the Port 2 location within the U.S Laboratory onboard the International Space Station (ISS). Activation and deactivation of this facility is time consuming and operationally intensive, requiring coordination of three flight control positions, 47 nominal steps, 57 commands, 276 telemetry checks, and coordination of multiple ISS systems (both core and payload). Utilization of Draper Laboratory's Timeliner software, deployed on-board the ISS within the Command and Control (C&C) computers and the Payload computers, allowed development of the automated procedures specific to ISS without having to certify and employ novel software for procedure development and execution. The procedures contained the ground procedure logic and actions as possible to include fault detection and recovery capabilities.

Stetson, Howard K.↗

NASA NTRS2015

AMO EXPRESS: A Command and Control Experiment for Crew Autonomy Onboard the International Space Station

NASA is investigating a range of future human spaceflight missions, including both Mars-distance and Near Earth Object (NEO) targets. Of significant importance for these missions is the balance between crew autonomy and vehicle automation. As distance from Earth results in increasing communication delays, future crews need both the capability and authority to independently make decisions. However, small crews cannot take on all functions performed by ground today, and so vehicles must be more automated to reduce the crew workload for such missions. NASA's Advanced Exploration Systems Program funded Autonomous Mission Operations (AMO) project conducted an autonomous command and control experiment on-board the International Space Station that demonstrated single action intelligent procedures for crew command and control. The target problem was to enable crew initialization of a facility class rack with power and thermal interfaces, and involving core and payload command and telemetry processing, without support from ground controllers. This autonomous operations capability is enabling in scenarios such as initialization of a medical facility to respond to a crew medical emergency, and representative of other spacecraft autonomy challenges. The experiment was conducted using the Expedite the Processing of Experiments for Space Station (EXPRESS) rack 7, which was located in the Port 2 location within the U.S Laboratory onboard the International Space Station (ISS). Activation and deactivation of this facility is time consuming and operationally intensive, requiring coordination of three flight control positions, 47 nominal steps, 57 commands, 276 telemetry checks, and coordination of multiple ISS systems (both core and payload). Utilization of Draper Laboratory's Timeliner software, deployed on-board the ISS within the Command and Control (C&C) computers and the Payload computers, allowed development of the automated procedures specific to ISS without having to certify and employ novel software for procedure development and execution. The procedures contained the ground procedure logic and actions as possible to include fault detection and recovery capabilities. The autonomous operations concept includes a reduction of the amount of data a crew operator is required to verify during activation or de-activation, as well as integration of procedure execution status and relevant data in a single integrated display. During execution, the auto-procedures (via Timerliner) provide a step-by-step messaging paradigm and a high-level status upon termination. This messaging and high-level status is the only data generated for operator display. To enhance situational awareness of the operator, the Web-based Procedure Display (WebPD) provides a novel approach to the issues of procedure display and execution tracking. WebPD is a web based application that serves as the user interface for electronic procedure execution. It incorporates several aspects of the HTML5 standard. Procedures are written in a dialect of XML called Procedure Representation Language (PRL). WebPD tracks execution status in the procedure or procedures being displayed. WebPD aggregates and simplifies the auto-sequence execution status information, and formatted to be easily followed and understood by an operator who is not dedicated to actively monitoring the task. WebPD also provides an integrated data and control interface to pause or halt the execution in order to provide a check point of operation and to examine progress before starting the next sequence of activities. For this demonstration, the procedure was initiated and monitored from the ground. As the Timeliner sequences executed, their high-level execution status was written to PLMDM memory. This memory is read and downlinked via Ku-Band at a 1 Hz rate. The data containing the high-level execution status is de-commutated on the ground, and rebroadcast for WebPD consumption. A future demonstration will be performed onboard, with ISS astronauts initiating the operations instead of ground controllers. The AMO EXPRESS experiment demonstrated activation and de-activation of EXPRESS rack 7, providing the capability of future single button activations and deactivations of facility class racks. The experiment achieved numerous technical and operations 'firsts' for the ISS

Stetson, Howard K.↗

NASA NTRS2015

AMO EXPRESS: A Command and Control Experiment for Crew Autonomy

NASA is investigating a range of future human spaceflight missions, including both Mars-distance and Near Earth Object (NEO) targets. Of significant importance for these missions is the balance between crew autonomy and vehicle automation. As distance from Earth results in increasing communication delays, future crews need both the capability and authority to independently make decisions. However, small crews cannot take on all functions performed by ground today, and so vehicles must be more automated to reduce the crew workload for such missions. NASA's Advanced Exploration Systems Program funded Autonomous Mission Operations (AMO) project conducted an autonomous command and control demonstration of intelligent procedures to automatically initialize a rack onboard the International Space Station (ISS) with power and thermal interfaces, and involving core and payload command and telemetry processing, without support from ground controllers. This autonomous operations capability is enabling in scenarios such as a crew medical emergency, and representative of other spacecraft autonomy challenges. The experiment was conducted using the Expedite the Processing of Experiments for Space Station (EXPRESS) rack 7, which was located in the Port 2 location within the U.S Laboratory onboard the International Space Station (ISS). Activation and deactivation of this facility is time consuming and operationally intensive, requiring coordination of three flight control positions, 47 nominal steps, 57 commands, 276 telemetry checks, and coordination of multiple ISS systems (both core and payload). The autonomous operations concept includes a reduction of the amount of data a crew operator is required to verify during activation or de-activation, as well as integration of procedure execution status and relevant data in a single integrated display. During execution, the auto-procedures provide a step-by-step messaging paradigm and a high level status upon termination. This messaging and high level status is the only data generated for operator display. To enhance situational awareness of the operator, the Web-based Procedure Display (WebPD) provides a novel approach to the issues of procedure display and execution tracking. For this demonstration, the procedure was initiated and monitored from the ground. As the Timeliner sequences executed, their high level execution status was transmitted to ground, for WebPD consumption.

Stetson, Howard K.↗

NASA NTRS2015

AMO EXPRESS: A Command and Control Experiment for Crew Autonomy Onboard the International Space Station

NASA is investigating a range of future human spaceflight missions, including both Mars-distance and Near Earth Object (NEO) targets. Of significant importance for these missions is the balance between crew autonomy and vehicle automation. As distance from Earth results in increasing communication delays, future crews need both the capability and authority to independently make decisions. However, small crews cannot take on all functions performed by ground today, and so vehicles must be more automated to reduce the crew workload for such missions.NASAs Advanced Exploration Systems Program funded Autonomous Mission Operations (AMO) project conducted an autonomous command and control experiment on-board the International Space Station that demonstrated single action intelligent procedures for crew command and control. The target problem was to enable crew initialization of a facility class rack with power and thermal interfaces, and involving core and payload command and telemetry processing, without support from ground controllers. This autonomous operations capability is enabling in scenarios such as initialization of a medical facility to respond to a crew medical emergency, and representative of other spacecraft autonomy challenges. The experiment was conducted using the Expedite the Processing of Experiments for Space Station (EXPRESS) rack 7, which was located in the Port 2 location within the U.S Laboratory onboard the International Space Station (ISS).

Autonomous Mission Operations↗

DOE OSTI2020

Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions

The Perdew-Zunger (PZ) method offers a way to remove the self-interaction (SI) error from density functional approximations on an orbital by orbital basis. The PZ method provides significant improvements for the properties such as barrier heights or dissociation energies but results in over-correcting the properties well described by SI-uncorrected semi-local functional. One cure to rectify the over-correcting tendency is to scale down the magnitude of SI-correction of each orbital in the many electron region. We have implemented the orbitalwise scaled down SI-correction (OSIC) scheme of Vydrov et al. [J. Chem. Phys. 124, 094108 (2006)] using the Fermi-L owdin SI-correction method. After validating the OSIC implementation with previously reported OSICLSDA results, we examine its performance with the most successful non-empirical SCAN meta-GGA functional. Using different forms of scaling factors to identify one-electron regions, we assess the performance of OSIC-SCAN for a wide range of properties: total energies, ionization potentials and electron affinities for atoms, atomization energies, dissociation and reaction energies, and reaction barrier heights of molecules. Our results show that OSIC-SCAN provides superior results than the previously reported OSIC-LSDA, -PBE, and -TPSS results. Furthermore, we propose selective scaling of OSIC (SOSIC) to remove its major shortcoming that destroys the -1/r asymptotic behavior of the potentials. The SOSIC method gives the highest occupied orbital eigenvalues practically identical to those in PZSIC and unlike OSIC provides bound atomic anions even with larger powers of scaling factors. Furthermore, SOSIC compared to PZSIC or OSIC provides more balanced description of total energies and barrier heights.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Catalyst design to direct high-octane gasoline fuel properties for improved engine efficiency

The paraffin-to-olefin (P/O) ratio in gasoline fuel is a critical metric affecting fuel properties and engine efficiency. In the conversion of dimethyl ether (DME) to high-octane hydrocarbons over BEA zeolite catalysts, the P/O ratio can be controlled through catalyst design. Here, we report bimetallic catalysts that balance the net hydrogenation and dehydrogenation activity during DME homologation. The Cu-Zn/BEA catalyst exhibited greater relative dehydrogenation activity attributed to higher ionic site density, resulting in a lower P/O ratio (6.6) versus the benchmark Cu/BEA (9.4). The Cu-Ni/BEA catalyst exhibited increased hydrogenation due to reduced Ni species, resulting in a higher P/O ratio (19). The product fuel properties were estimated with an efficiency merit function and compared against finished gasolines and a typical alkylate blendstock. Merit values for the hydrocarbon product from all three BEA catalysts exceeded those of the comparison fuels (0–5.3), with the product from Cu-Zn/BEA exhibiting the highest merit value (9.7).

Catalyst design↗

NASA NTRSDate not supplied

Functional Task Tests in Partial Gravity During Parabolic Flight

BACKGROUND Critical mission tasks required by crews immediately after landing on a planetary surface include walking, jumping, and egressing from a seat. Understanding how these functional tasks are performed in partial gravity such as on the moon or Mars is necessary to define effective and comprehensive countermeasure strategies for preserving crew performance during exploration-class missions. We propose to study the performance of these tasks during the partial gravity phases of parabolic flight. These tasks will be performed using the same equipment and procedures as those used with astronauts returning from spaceflight and with ground-based subjects after prolonged axial body unloading during bed rest (sensorimotor standard measures). HYPOTHESIS We hypothesize that partial gravity during parabolic flight will cause acute changes in vestibular, proprioceptive, and sensorimotor functions, and these changes will impact the performance of mission critical tasks such as standing, walking, and jumping. The largest changes in performance are expected at the lowest gravity level (0.25g) because subjects will no longer be able to use the gravitational reference for the perception of upright. Ultimately, this information could be used to assess performance risks and inform the design of countermeasures for NASA exploration-class human missions. METHODS Twelve subjects will be tested during three flights of 30 parabolas, including 10 parabolas at 0.25g, 10 parabolas at 0.5g, and 10 parabolas at 0.75g. Subjects also will perform tests in 1g between parabolas. The tasks will be the same as those tested on astronauts returning from spaceflight: sit-to-stand with obstacle walk, tandem rail balance, jump down, and recovery from fall. Measurements will include: (a) time to test completion (sit-to-stand with obstacle walk, recovery from fall); (b) time elapsed between the start of motion and the stabilization of upright posture (recovery from fall, jump down); (c) mean sway speed during quiet standing (recovery from fall, jump down); (d) changes in heart rate and blood pressure (recovery from fall); (e) balance time and torso accelerations (tandem rail balance); (f) cone of stability (jump down); and (g) severity of motion sickness symptoms. RELEVANCE Although gravitational dose-response curves have been obtained for some biochemical systems in animals, these dose-responses are unknown for most human physiologic systems. Our study will compare the outcomes of four functional task tests in 0.25g, 0.5g, 0.75g, and 1g with those previously obtained in ground-based subjects after prolonged axial body unloading and in astronauts immediately after spaceflight. These comparisons will help us understand the true extent of functional task performance deficits in partial gravity. The dose-response relationship between gravity level and task performance decrement also will help determining the gravity threshold for these functional tasks. ACKNOWLEDGEMENT This work is supported by the NASA’s Human Research Program Human Health Countermeasures Element.

T. R. Macaulay↗

DOE OSTI2020

Establishing a Theoretical Landscape for Identifying Basal Plane Active 2D Metal Borides (MBenes) toward Nitrogen Electroreduction

Abstract To achieve efficient ammonia synthesis via electrochemical nitrogen reduction reaction (NRR), a qualified catalyst should have both high specific activity and large active surface area. However, integrating these two merits into one single material remains a big challenge due to the difficulty in balancing multiple reaction intermediates. Here, it is demonstrated that the boron‐analogues of MXenes, namely “MBenes”, could cope with the challenge and achieve the high activity and large reaction region simultaneously toward NRR. Using extensive density functional theory computations and taking 16 MBenes as representatives, it is identified that seven MBenes (CrB, MoB, WB, Mo 2 B, V 3 B 4 , CrMnB 2 , and CrFeB 2 ) not only have intrinsic basal plane activity for NRR with limiting potentials ranging from −0.22 to −0.82 V, but also possess superior capability of suppressing the competitive hydrogen evolution reaction. Particularly, different from the MXenes whose surface oxidation may block the active sites, once oxidized, these MBenes can catalyze NRR via the self‐activating process, reducing O*/OH* into H 2 O* under reaction conditions, and favoring the N 2 electroreduction. As a result, the exceptional activity and selectivity, high active area (≈10 19 m −2 ), and antioxidation nature render these MBenes as pH‐universal catalysts for NH 3 production without introducing any dopants and defects.

Guo, Xiangyu↗

DOE OSTI2025

Linking groundwater variability to ecosystem carbon and water use efficiencies across India

Carbon use efficiency (CUE) and water use efficiency (WUE) are important indicators of ecosystem health, reflecting the balance between carbon uptake and allocation, and the relationship between carbon assimilation and water loss. Although India shows large spatiotemporal variation in water table depth (WTD), and increasing groundwater stress, the influence of WTD on ecosystem functioning remains underexplored. This study uses satellite-based, modeled, and in-situ datasets to (1) quantify variations in CUE and WUE under shallow (SWTD) and deep (DWTD) WTD conditions across six homogeneous meteorological regions (HMRs), (2) evaluate temporal roles of gross primary productivity (GPP), net primary productivity (NPP), and evapotranspiration (ET) in driving these efficiencies, and (3) examine temporal responses to WTD shifts. SWTD regions generally showed 12 to 18 % higher GPP, 10 to 15 % higher NPP, and 10 to 20 % higher ET than DWTD zones, especially in semi-arid croplands and forests, leading to 8 to 12 % higher CUE and WUE. However, in humid and heavily irrigated regions such as northeastern and hilly India, CUE was up to 10 % higher in DWTD zones, possibly due to reduced respiration and better soil aeration compared to SWTD areas affected by waterlogging. During the Kharif (wet) season, DWTD croplands in humid zones had higher efficiencies, while in the Rabi (dry) season, SWTD croplands in northern India benefited from irrigation and cooler temperatures. These results highlight strong influence of WTD on carbon and water use processes and support the need for region-specific groundwater strategies.

Carbon use efficiency↗

DOE OSTI2023

Adsorption of rare earth elements in carboxylated mesoporous carbon

The separation of Rare Earth Elements (REEs) from various non-conventional sources is critically important to maintain the supply–demand balance of REEs in the western world. Here, in this research, we have investigated coal Fly Ash (CFA) as the non-conventional source of REEs. In order to recover REEs, we have synthesized carboxylate-functionalized mesoporous carbon (CMC) to harness the chelation-induced adsorption of REEs. These adsorbents were characterized with pore textural properties, FTIR spectroscopy, and SEM-EDX mapping. In the initial study with single-component La(III) Dy(III) and Lu(III), it was revealed that CMC can adsorb those REEs 2–4 times more than that of pristine mesoporous carbon confirming the effective role of the carboxylate group in the REE separation. Furthermore, the affiliation of the carboxylate group towards heavier REEs (Lu>Dy>La, when present is equal amounts) provides an added benefit of this adsorbent owing to the high demand for heavier REEs in the technology sectors. The leachate solution produced from CFA contained sixteen REEs in the range of 50–200 ppb for most of the REEs. It was revealed that CMC can extract 80–90% of all the REEs thereby further confirming the success of the CMC as an effective REE sorbent. Three successive cycles of adsorption and desorption of REEs with the same CMC revealed the consistent adsorption capacity of REEs. In-situ X-ray Absorption Near Edge Spectroscopy (XANES) analysis confirmed the +3 oxidation states of La, Dy, and Lu within CMC. In-situ Extended X-ray Absorption Fine Structure (EXAFS) analysis revealed the shortening of mean La-O, Dy-O, and Lu-O bond distance by 0.03–0.05 Å thereby confirming the coordination of these REEs with carboxylate groups present on CMC.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Feasibility of carbon foam-based sorbents for the abatement of gaseous mercury and iodine

The U.S. Department of Energy Hanford Site in Washington State is in the process of commissioning the Waste Treatment and Immobilization Plant to process a portion of the 54 million gallons of radioactive and chemical waste from cold war weapon production. Technologies for the capture of volatile species of concern are still being assessed, and new methods and materials are developed as operational and flowsheet mission risks are identified. One such area still being assessed is the abatement efficacy of the Carbon Adsorber units to retain gaseous mercury and 129 I released during processing. It is challenging to predict the mercury chemistry due to the variability of the feed, and different methods/materials are required for the capture of gaseous Hg 0 and Hg II compounds. In this study, the feasibility of using developmental carbon foam (CF) sorbents for the capture of iodine and mercury was assessed using static and dynamic flow testing and compared against a commercially available sorbent, BATII-37. Both CF and CF functionalized with bismuth particles (CF-Bi) chemisorbed iodine, and CF-Bi had similar mercury capture performance to BATII-37 in dynamic flow tests. While species loading concentrations were measurable, limitations in achieving a mass balance prevented a full evaluation of capture efficacy. Nonetheless, the results serve as an important first step in demonstrating the potential for simultaneous iodine and mercury capture.

Hanford site↗

DOE OSTI2023

Microscopic Origin of Polarization Charges at Ga N / ( Al , Ga ) N Interfaces

Ga⁢N/(Al,Ga)⁢N heterojunctions are at the heart of high-electron-mobility transistors that are being adopted for high-power and high-frequency applications. The strong polarization fields present at this interface significantly enhance the density of the two-dimensional electron gas (2DEG) that is confined on the Ga⁢ N side of the junction. The microscopic origin of these electrons has been debated over the years: after excluding that they would be contributed by bulk donors, a model that identifies surface states on the (Al, Ga)⁢N surface as the source of electrons has become widely adopted. Recently, it has become clear, however, that the measured density of surface states is insufficient to account for the high electron density in the 2DEG. Here we demonstrate, based on state-of-the-art first-principles calculations, that the source of electrons is intrinsic to the overall structure and that the negative charge in the 2DEG is balanced by fixed charge on the surface. We perform a rigorous study of polarization, using our recently developed methodology for quantifying polarization fields within the finite-sized systems that can be addressed with density-functional calculations. The results show that the electrons that appear in the 2DEG originate locally at the interface, and that the net charge at the interface is predominantly compensated by fixed charge on the surface, rather than surface states. We elucidate the source of this fixed charge and associate it with surface reconstructions or the presence of heterovalent impurities (such as oxygen). Our results force a reassessment of the impact of surface states on the density of the 2DEG: rather than serving as a supply of electrons, the surface states mainly act to pin the Fermi level. Our conclusions allow a fresh interpretation of experimental observations and allow devising guidelines for optimizing carrier densities in the 2DEG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗